Summary

IMPPAT Phytochemical identifier: IMPHY002606

Phytochemical name: Isomotiol

Synonymous chemical names:
fern-8-en-3β-ol (isomotiol), isomotiol

External chemical identifiers:
CID:14167345, ZINC:ZINC000026672235

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Chemical structure information

SMILES:
CC([C@H]1CC[C@@H]2[C@]1(C)CC[C@]1([C@@]2(C)CCC2=C1CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C)C

InChI:
InChI=1S/C30H50O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h19-20,23-25,31H,9-18H2,1-8H3/t20-,23+,24-,25+,27-,28-,29-,30+/m1/s1

InChIKey:
LUZUHPHTXSGDDD-PWKXLIGRSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C3=C(CCC2C1)C1CCC2CCCC2C1CC3

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

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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: Fernane and Arborinane triterpenoids

NP-Likeness score: 3.288

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Chemical structure download