Summary

IMPPAT Phytochemical identifier: IMPHY009445

Phytochemical name: 4alpha-Methylfecosterol

Synonymous chemical names:
4α-methyl-5α-ergosta- 8,24(28)-dien-3β-ol

External chemical identifiers:
CID:193524, ChEBI:80094, ZINC:ZINC000030729638, SureChEMBL:SCHEMBL8431900

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Chemical structure information

SMILES:
C=C(C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)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/h18,20-21,23-25,27,30H,3,8-17H2,1-2,4-7H3/t20-,21+,23-,24+,25+,27+,28-,29+/m1/s1

InChIKey:
QLDNWJOJCDIMKK-XLFBYWHPSA-N

DeepSMILES:
C=CCC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CCC=C6CC[C@@H][C@]6C)CC[C@@H][C@H]6C))O)))))))))))))))))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: 3.374

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Chemical structure download