Summary

IMPPAT Phytochemical identifier: IMPHY014764

Phytochemical name: Isoarborinol

Synonymous chemical names:
3beta-9(11)-fernen-3-ol, arborinol b, isoarborinol

External chemical identifiers:
CID:12305182, ChEBI:80835, ZINC:ZINC000033831962

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Chemical structure information

SMILES:
CC([C@@H]1CC[C@H]2[C@@]1(C)CC[C@@]1([C@]2(C)CC=C2[C@H]1CC[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/h13,19-20,22-25,31H,9-12,14-18H2,1-8H3/t20-,22+,23-,24-,25-,27+,28-,29-,30+/m0/s1

InChIKey:
VWYANPOOORUCFJ-MBVQSDBHSA-N

DeepSMILES:
CC[C@@H]CC[C@H][C@@]5C)CC[C@@][C@]6C)CC=C[C@H]6CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))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: 3.307

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Chemical structure download