Summary

IMPPAT Phytochemical identifier: IMPHY006659

Phytochemical name: Obtusifoliol

Synonymous chemical names:
4,14,alpha-dimethyl-5-alpha-ergosta-8, obtusifoliol, obtusifoliol (2.0)

External chemical identifiers:
CID:65252, ChEMBL:CHEMBL481434, ZINC:ZINC000004095752, FDASRS:3RH57E39ER, SureChEMBL:SCHEMBL2511101

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Chemical structure information

SMILES:
CC(C(=C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C)C

InChI:
InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h19,21-24,27,31H,3,9-18H2,1-2,4-8H3/t21-,22+,23-,24+,27+,28+,29-,30+/m1/s1

InChIKey:
MMNYKQIDRZNIKT-VSADUBDNSA-N

DeepSMILES:
CCC=C)CC[C@H][C@H]CC[C@@][C@]5C)CCC=C6CC[C@@H][C@]6C)CC[C@@H][C@H]6C))O)))))))))))))C)))))C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C3=C(CCC2C1)C1CCCC1CC3

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: Ergostane steroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Ergostane steroids

NP-Likeness score: 3.35

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Chemical structure download