Summary

IMPPAT Phytochemical identifier: IMPHY003796

Phytochemical name: 24xi-Methyllathosterol

Synonymous chemical names:
24 ξ-methyllathosterol, 24xi-methyllathosterol, 24ξ-methyl-lathosterol, 24ξ-methyllathosterol

External chemical identifiers:
CID:12308937

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Chemical structure information

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

InChI:
InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18-22,24-26,29H,7-9,11-17H2,1-6H3/t19?,20-,21+,22+,24-,25+,26+,27+,28-/m1/s1

InChIKey:
PUGBZUWUTZUUCP-ADDTZLEASA-N

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

Functional groups:
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, Ergostane steroids

NP-Likeness score: 2.725

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Chemical structure download