Summary

IMPPAT Phytochemical identifier: IMPHY010162

Phytochemical name: Ergostan-3,24-diol

Synonymous chemical names:
ergostan-3,24-diol

External chemical identifiers:
CID:132021, SureChEMBL:SCHEMBL16226618

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Chemical structure information

SMILES:
OC1CC[C@]2(C(C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CC[C@](C(C)C)(O)C)C)C)C

InChI:
InChI=1S/C28H50O2/c1-18(2)28(6,30)16-11-19(3)23-9-10-24-22-8-7-20-17-21(29)12-14-26(20,4)25(22)13-15-27(23,24)5/h18-25,29-30H,7-17H2,1-6H3/t19-,20?,21?,22+,23-,24+,25+,26+,27-,28-/m1/s1

InChIKey:
QTYRSLSHIKUSBP-LFOSBBPJSA-N

DeepSMILES:
OCCC[C@]CC6)CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]CC[C@]CC)C))O)C))))C))))))C)))))))))C

Functional groups:
CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

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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: Bile acids, alcohols and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cholestane steroids

NP-Likeness score: 2.196

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Chemical structure download