Summary

IMPPAT Phytochemical identifier: IMPHY004503

Phytochemical name: Globosterol

Synonymous chemical names:
25xi-methyl-22-homo-5alpha-cholest-722-diene-3beta6beta9alpha-triol, globosterol

External chemical identifiers:
CID:53477610, ChEBI:62874

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Chemical structure information

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

InChI:
InChI=1S/C29H48O3/c1-18(2)19(3)8-7-9-20(4)23-10-11-24-22-16-26(31)29(32)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h7,9,16,18-21,23-26,30-32H,8,10-15,17H2,1-6H3/b9-7+/t19?,20-,21+,23-,24+,25+,26-,27-,28-,29+/m1/s1

InChIKey:
XXKFPKYBBLWNQF-HAUSFFGLSA-N

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

Functional groups:
C/C=C/C, CC(C)=CC, 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: Cholestane steroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cholestane steroids

NP-Likeness score: 3.092

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Chemical structure download