Summary

IMPPAT Phytochemical identifier: IMPHY001166

Phytochemical name: Vernosterol

Synonymous chemical names:
vernosterol

External chemical identifiers:
CID:101967170, FDASRS:O385L990MT

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Chemical structure information

SMILES:
C/C=C(C(C)C)/CC[C@H]([C@H]1C=CC2=C3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](C[C@@H]1CC3)O)C

InChI:
InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,12-13,19-20,22-23,25,27,30H,8-11,14-18H2,1-6H3/b21-7-/t20-,22+,23+,25-,27+,28+,29-/m1/s1

InChIKey:
PSJWKKYLLIKCCF-SXVLOLDXSA-N

DeepSMILES:
C/C=CCC)C))/CC[C@H][C@H]C=CC=C[C@H]CC[C@]96C))))[C@@]C)CC[C@@H]C[C@@H]6CC%10))))O)))))))))))C

Functional groups:
C/C=C(/C)C, CC(C)=C1C=CCC1, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2=C3CCC4CCCCC4C3CCC2C1

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: Stigmastane steroids

NP-Likeness score: 2.871

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Chemical structure download