Summary

IMPPAT Phytochemical identifier: IMPHY004894

Phytochemical name: 24-Methylene,25-methylcholesta-5-en-3beta-ol

Synonymous chemical names:
24-methylene-25 methylcholestrol, 24-methylene-25-methyl-cholesterol, 24-methylene-25-methylcholest-5-en-3β-ol(24-methylene-25-methylcholesterol), 24-methylene-25-methylcholesterol, 24-methylene-25-methylsholesterol

External chemical identifiers:
CID:5283645, ZINC:ZINC000033820609, SureChEMBL:SCHEMBL1545877

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Chemical structure information

SMILES:
O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCC(=C)C(C)(C)C)C)C)C1)C

InChI:
InChI=1S/C29H48O/c1-19(8-9-20(2)27(3,4)5)24-12-13-25-23-11-10-21-18-22(30)14-16-28(21,6)26(23)15-17-29(24,25)7/h10,19,22-26,30H,2,8-9,11-18H2,1,3-7H3/t19-,22+,23+,24-,25+,26+,28+,29-/m1/s1

InChIKey:
QXDHYSHOINNEAZ-HSIBUNQISA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2C2CCC3CCCC3C2C1

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: 2.627

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Chemical structure download