Summary

IMPPAT Phytochemical identifier: IMPHY008529

Phytochemical name: Gluanol

Synonymous chemical names:
gluanol, gluanol [13alpha,14beta,17beta(h),20alpha(h)-lanosta-8,22-diene-3beta-ol]

External chemical identifiers:
CID:101316952, ZINC:ZINC000255200105

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Chemical structure information

SMILES:
CC(C/C=C/[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C

InChI:
InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h9,11,20-22,25-26,31H,10,12-19H2,1-8H3/b11-9+/t21-,22-,25-,26-,28+,29-,30+/m0/s1

InChIKey:
BKLIAINBCQPSOV-PVHOUMNSSA-N

DeepSMILES:
CCC/C=C/[C@@H][C@@H]CC[C@][C@@]5C)CCC=C6CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)))))C)))))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: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Lanostane, Tirucallane and Euphane triterpenoids

NP-Likeness score: 3.393

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Chemical structure download