Summary

IMPPAT Phytochemical identifier: IMPHY009197

Phytochemical name: Rubrosterone

Synonymous chemical names:
rubrosterone

External chemical identifiers:
CID:12315102, ChEMBL:CHEMBL2087163, ZINC:ZINC000006067810, SureChEMBL:SCHEMBL13649197, MolPort-046-153-808

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Chemical structure information

SMILES:
O=C1C=C2[C@@H]([C@@]3([C@H]1C[C@@H](O)[C@H](C3)O)C)CC[C@]1([C@@]2(O)CCC1=O)C

InChI:
InChI=1S/C19H26O5/c1-17-9-15(22)14(21)8-12(17)13(20)7-11-10(17)3-5-18(2)16(23)4-6-19(11,18)24/h7,10,12,14-15,21-22,24H,3-6,8-9H2,1-2H3/t10-,12-,14+,15-,17+,18+,19+/m0/s1

InChIKey:
OMQCWEJQYPUGJG-DTDIXVHCSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C3=CC(=O)C4CCCCC4C3CCC12

Scaffold Graph/Node level:
OC1CC2C3CCC(O)C3CCC2C2CCCCC12

Scaffold Graph level:
CC1CC2C3CCC(C)C3CCC2C2CCCCC12

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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: 3.737

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Chemical structure download