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(Q72480990)
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English
(Z)-Guggulsterone
chemical compound
(17Z)-Pregna-4,17(20)-diene-3,16-dione
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Statements
instance of
type of chemical entity
0 references
subclass of
pregnane steroid
1 reference
based on heuristic
inferred from SMILES
mass
312.208930136
dalton
1 reference
based on heuristic
inferred from SMILES
stereoisomer of
(Z)-guggulsterone
1 reference
based on heuristic
inferred from InChI
(E)-guggulsterone
1 reference
based on heuristic
inferred from InChI
(8S,9R,10R,13R,14S,17E)-17-ethylidene-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,16-dione
1 reference
based on heuristic
inferred from InChI
chemical formula
C₂₁H₂₈O₂
0 references
canonical SMILES
CC=C1C(=O)CC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
1 reference
based on heuristic
inferred from isomeric SMILES
isomeric SMILES
CC=C1C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
1 reference
based on heuristic
inferred from InChI
Identifiers
InChI
InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/t15-,17+,18+,20+,21-/m1/s1
0 references
InChIKey
WDXRGPWQVHZTQJ-NRJJLHBYSA-N
0 references
CAS Registry Number
95975-55-6
1 reference
InChIKey
WDXRGPWQVHZTQJ-NRJJLHBYSA-N
stated in
CAS Common Chemistry
retrieved
9 April 2021
reference URL
https://commonchemistry.cas.org/detail?cas_rn=95975-55-6
PubChem CID
146898
2 references
stated in
PubChem
retrieved
26 December 2021
inferred from
InChIKey
matched by identifier from
InChIKey
InChIKey
WDXRGPWQVHZTQJ-NRJJLHBYSA-N
ChEBI ID
135338
mapping relation type
exact match
2 references
stated in
ChEBI release 2021-03-01
matched by identifier from
International Chemical Identifier
InChI
InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/t15-,17+,18+,20+,21-/m1/s1
UniChem compound ID
23856915
1 reference
stated in
UniChem
DSSTox substance ID
DTXSID80274222
1 reference
matched by identifier from
InChIKey
InChIKey
WDXRGPWQVHZTQJ-NRJJLHBYSA-N
DSSTOX compound identifier
DTXCID60196615
0 references
Probes And Drugs ID
PD021780
0 references
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