Summary

IMPPAT Phytochemical identifier: IMPHY002372

Phytochemical name: Fern-9(11)-en-6alpha-ol

Synonymous chemical names:
fern-9(11)-en-6alpha-ol

Chemical structure information

SMILES:
CC([C@H]1CC[C@@H]2[C@]1(C)CC[C@]1([C@@]2(C)CC=C2[C@@H]1C[C@H](O)[C@@H]1[C@]2(C)CCCC1(C)C)C)C

InChI:
InChI=1S/C30H50O/c1-19(2)20-10-11-24-27(20,5)16-17-29(7)22-18-23(31)25-26(3,4)13-9-14-28(25,6)21(22)12-15-30(24,29)8/h12,19-20,22-25,31H,9-11,13-18H2,1-8H3/t20-,22+,23+,24-,25+,27-,28-,29-,30+/m1/s1

InChIKey:
JNGBHARWIKYVCH-YHEBVWOXSA-N

DeepSMILES:
CC[C@H]CC[C@@H][C@]5C)CC[C@][C@@]6C)CC=C[C@@H]6C[C@H]O)[C@@H][C@]6C)CCCC6C)C))))))))))))))C)))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CCCC3C2C1

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: 3.404

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Chemical structure download