Summary

IMPPAT Phytochemical identifier: IMPHY011416

Phytochemical name: 11alpha-Hydroxyandrosta-1,4-diene-3,17-dione

Synonymous chemical names:
kurchinin

External chemical identifiers:
CID:111337, ChEBI:34139, ZINC:ZINC000004706361, FDASRS:3EYK2B885X, SureChEMBL:SCHEMBL4263753

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Chemical structure information

SMILES:
O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2([C@H]1CCC2=O)C)C

InChI:
InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h7-9,13-15,17,21H,3-6,10H2,1-2H3/t13-,14-,15+,17+,18-,19-/m0/s1

InChIKey:
ZHOLUHXKCIXGSR-GBHAUCNQSA-N

DeepSMILES:
O=CC=C[C@]C=C6)CC[C@@H][C@@H]6[C@H]O)C[C@][C@H]6CCC5=O)))))C)))))))))C

Functional groups:
CC(C)=O, CC1=CC(=O)C=CC1, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C(=C1)CCC1C2CCC2C(=O)CCC21

Scaffold Graph/Node level:
OC1CCC2C(CCC3C4CCC(O)C4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C4CCC(C)C4CCC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Androstane steroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Androstane steroids

NP-Likeness score: 2.816

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Chemical structure download