Summary

IMPPAT Phytochemical identifier: IMPHY014582

Phytochemical name: 24beta-Methyl-25-dehydrolophenol

Synonymous chemical names:
24β-methyl-25-dehydrolophenol

External chemical identifiers:
CID:101638563, ZINC:ZINC000255237705

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Chemical structure information

SMILES:
CC(=C)[C@H](CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C

InChI:
InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h10,19-21,23-27,30H,1,8-9,11-17H2,2-7H3/t19-,20+,21-,23+,24-,25-,26-,27-,28+,29-/m0/s1

InChIKey:
MULAJXDMBJTSQS-DWNVUQAXSA-N

DeepSMILES:
CC=C)[C@H]CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CC[C@@H][C@]6C)CC[C@@H][C@H]6C))O)))))))))))))))))C))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCC3CCC2C2CCCCC2C1

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: Cholestane steroids, Stigmastane steroids

NP-Likeness score: 3.104

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Chemical structure download