Summary

IMPPAT Phytochemical identifier: IMPHY004023

Phytochemical name: Isoalangidiol

Synonymous chemical names:
isoalangidiol, isoalangidiol (triterpene b)

External chemical identifiers:
CID:102117195

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Chemical structure information

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

InChI:
InChI=1S/C30H52O2/c1-19(2)20-11-16-30(32)23-10-9-22-26(5)14-13-24(31)25(3,4)21(26)12-15-28(22,7)29(23,8)18-17-27(20,30)6/h19-24,31-32H,9-18H2,1-8H3/t20-,21+,22-,23+,24-,26+,27-,28-,29-,30+/m1/s1

InChIKey:
DNXPKFMWGNHGAW-SPEATPJRSA-N

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

Functional groups:
CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

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: Hopanoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Lupane triterpenoids

NP-Likeness score: 2.547

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Chemical structure download