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Prednimustine

UUID 08a91e70-3ddc-11dd-a048-0050c2490048
Deprecated yes
Replaced By 08a91e70-3ddc-11dd-a049-0050c2490048
Flow Object IDfo-10dc722428db6c24
Source EF 3.1
Context Environmental → Water → Unknown
CAS Numbers 29069-24-7
EC Numbers 249-410-3
prefLabel
Language Value Provenance
en Prednimustine
altLabel ⓘ
Language Value Provenance
en prednisolone chlorambucil ester
en sterecyt
en stereocyt
en (11β)-21-[4-[4-[Bis(2-chloroethyl)amino]phenyl]-1-oxobutoxy]-11,17-dihydroxypregna-1,4-diene-3,20-dione
en Butyric acid, 4-[<em>p</em>-[bis(2-chloroethyl)amino]phenyl]-, 21-ester with 11β,17,21-trihydroxypregna-1,4-diene-3,20-dione
en Leo 1031
en NSC 134087
en NSC 171345
en Pregna-1,4-diene-3,20-dione, 11β,17,21-trihydroxy-, 21-[4-[<em>p</em>-[bis(2-chloroethyl)amino]phenyl]butyrate]
en Pregna-1,4-diene-3,20-dione, 21-[4-[4-[bis(2-chloroethyl)amino]phenyl]-1-oxobutoxy]-11,17-dihydroxy-, (11β)-
References
Shared Properties
Predicate Value
Formal charge 0
InChIKey HFVNWDWLWUCIHC-GUPDPFMOSA-N
InChI InChI=1S/C35H45Cl2NO6/c1-33-14-12-26(39)20-24(33)8-11-27-28-13-15-35(43,34(28,2)21-29(40)32(27)33)30(41)22-44-31(42)5-3-4-23-6-9-25(10-7-23)38(18-16-36)19-17-37/h6-7,9-10,12,14,20,27-29,32,40,43H,3-5,8,11,13,15-19,21-22H2,1-2H3/t27-,28-,29-,32+,33-,34-,35-/m0/s1
IUPAC name 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester, 4-[4-[bis(2-chloroethyl)amino]phenyl]butyric acid [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-3-keto-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] ester, [2-[(8S,9S,10R,11S,13S,14S,17R)-10,13-dimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate, [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate, [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
Molecular formula C35H45Cl2NO6
Molecular mass 646.652
Monoisotopic mass 645.26239
SMILES CC12CC(C3C(C1CCC2(C(=O)COC(=O)CCCC4=CC=C(C=C4)N(CCCl)CCCl)O)CCC5=CC(=O)C=CC35C)O, C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CCCC4=CC=C(C=C4)N(CCCl)CCCl)O)CCC5=CC(=O)C=C[C@]35C)O, [H][C@@]12CC[C@](O)(C(=O)COC(=O)CCCc3ccc(N(CCCl)CCCl)cc3)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@@]21C

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 08a91e70-3ddc-11dd-a048-0050c2490048 prednimustine

Consolidated Field Provenance

0 total PROV activity record(s) for this flow.

Field Change Count Latest Time Transformers Latest Comment
altLabel 1 — consensus_match group_key=prednimustine||dimension=Environmental > media=Air > strata=Ground level > population_density=Urban (>1000 people/square mile); cas=29069-24-7; added Common Chemistry CAS names as altLabel: (11β)-21-[4-[4-[Bis(2-chloroethyl)amino]phenyl]-1-oxobutoxy]-11,17-dihydroxypregna-1,4-diene-3,20-dione, Butyric acid, 4-[<em>p</em>-[bis(2-chloroethyl)amino]phenyl]-, 21-ester with 11β,17,21-trihydroxypregna-1,4-diene-3,20-dione, Leo 1031, NSC 134087, NSC 171345, Pregna-1,4-diene-3,20-dione, 11β,17,21-trihydroxy-, 21-[4-[<em>p</em>-[bis(2-chloroethyl)amino]phenyl]butyrate], Pregna-1,4-diene-3,20-dione, 21-[4-[4-[bis(2-chloroethyl)amino]phenyl]-1-oxobutoxy]-11,17-dihydroxy-, (11β)-; object_uuid=fo-10dc722428db6c24
cas_match_labels 1 — consensus_match group_key=prednimustine||dimension=Environmental > media=Air > strata=Ground level > population_density=Urban (>1000 people/square mile); group_sources=['chebi', 'ec_inventory', 'pubchem']; cas_sources={'29069-24-7': ['chebi', 'ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-10dc722428db6c24: {'29069-24-7': 'exactMatch'}

Context Attributes

AttributeValue
dimensionEnvironmental
mediaWater
water_bodyUnknown

Consensus Changes

Field Old Value New Value Comment
altLabel [{'@value': 'prednisolone chlorambucil ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:prednisolone chlorambucil ester', 'http://purl.obolibrary.org/obo/CHEBI_82524', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'sterecyt', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:sterecyt', 'http://purl.obolibrary.org/obo/CHEBI_82524', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'stereocyt', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:stereocyt', 'http://purl.obolibrary.org/obo/CHEBI_82524', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}] [{'@value': 'prednisolone chlorambucil ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:prednisolone chlorambucil ester', 'http://purl.obolibrary.org/obo/CHEBI_82524', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'sterecyt', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:sterecyt', 'http://purl.obolibrary.org/obo/CHEBI_82524', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'stereocyt', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:stereocyt', 'http://purl.obolibrary.org/obo/CHEBI_82524', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '(11β)-21-[4-[4-[Bis(2-chloroethyl)amino]phenyl]-1-oxobutoxy]-11,17-dihydroxypregna-1,4-diene-3,20-dione', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:29069-24-7', 'https://commonchemistry.cas.org/detail?cas_rn=29069-24-7'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Butyric acid, 4-[<em>p</em>-[bis(2-chloroethyl)amino]phenyl]-, 21-ester with 11β,17,21-trihydroxypregna-1,4-diene-3,20-dione', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:29069-24-7', 'https://commonchemistry.cas.org/detail?cas_rn=29069-24-7'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Leo 1031', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:29069-24-7', 'https://commonchemistry.cas.org/detail?cas_rn=29069-24-7'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'NSC 134087', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:29069-24-7', 'https://commonchemistry.cas.org/detail?cas_rn=29069-24-7'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'NSC 171345', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:29069-24-7', 'https://commonchemistry.cas.org/detail?cas_rn=29069-24-7'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Pregna-1,4-diene-3,20-dione, 11β,17,21-trihydroxy-, 21-[4-[<em>p</em>-[bis(2-chloroethyl)amino]phenyl]butyrate]', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:29069-24-7', 'https://commonchemistry.cas.org/detail?cas_rn=29069-24-7'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Pregna-1,4-diene-3,20-dione, 21-[4-[4-[bis(2-chloroethyl)amino]phenyl]-1-oxobutoxy]-11,17-dihydroxy-, (11β)-', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:29069-24-7', 'https://commonchemistry.cas.org/detail?cas_rn=29069-24-7'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=prednimustine||dimension=Environmental > media=Air > strata=Ground level > population_density=Urban (>1000 people/square mile); cas=29069-24-7; added Common Chemistry CAS names as altLabel: (11β)-21-[4-[4-[Bis(2-chloroethyl)amino]phenyl]-1-oxobutoxy]-11,17-dihydroxypregna-1,4-diene-3,20-dione, Butyric acid, 4-[<em>p</em>-[bis(2-chloroethyl)amino]phenyl]-, 21-ester with 11β,17,21-trihydroxypregna-1,4-diene-3,20-dione, Leo 1031, NSC 134087, NSC 171345, Pregna-1,4-diene-3,20-dione, 11β,17,21-trihydroxy-, 21-[4-[<em>p</em>-[bis(2-chloroethyl)amino]phenyl]butyrate], Pregna-1,4-diene-3,20-dione, 21-[4-[4-[bis(2-chloroethyl)amino]phenyl]-1-oxobutoxy]-11,17-dihydroxy-, (11β)-; object_uuid=fo-10dc722428db6c24
cas_match_labels None {'29069-24-7': 'exactMatch'} group_key=prednimustine||dimension=Environmental > media=Air > strata=Ground level > population_density=Urban (>1000 people/square mile); group_sources=['chebi', 'ec_inventory', 'pubchem']; cas_sources={'29069-24-7': ['chebi', 'ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-10dc722428db6c24: {'29069-24-7': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

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        "4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester",
        "4-[4-[bis(2-chloroethyl)amino]phenyl]butyric acid [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-3-keto-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] ester",
        "[2-[(8S,9S,10R,11S,13S,14S,17R)-10,13-dimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate",
        "[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate",
        "[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate"
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