Summary

IMPPAT Phytochemical identifier: IMPHY013596

Phytochemical name: Boerhavisterol

Synonymous chemical names:
boerhavisterol

External chemical identifiers:
CID:100933426

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Chemical structure information

SMILES:
CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC=C2C/C=C/1C[C@@H](O)CC[C@H]1C)C

InChI:
InChI=1S/C29H50O/c1-7-23(20(2)3)12-10-22(5)27-16-17-28-24(9-8-18-29(27,28)6)13-14-25-19-26(30)15-11-21(25)4/h9,14,20-23,26-28,30H,7-8,10-13,15-19H2,1-6H3/b25-14+/t21-,22-,23-,26+,27-,28+,29-/m1/s1

InChIKey:
PEZYBANEVGHIMB-LSWOSLLZSA-N

DeepSMILES:
CC[C@@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CCC=C6C/C=CC[C@@H]O)CC[C@H]6C))))))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(CC1=CCCC2CCCC12)=C1CCCCC1

Scaffold Graph/Node level:
C1CCC(CCC2CCCC3CCCC32)CC1

Scaffold Graph level:
C1CCC(CCC2CCCC3CCCC32)CC1

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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: Vitamin d and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Vitamin D3 and derivatives

NP-Likeness score: 2.506

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Chemical structure download