Summary

IMPPAT Phytochemical identifier: IMPHY001810

Phytochemical name: alpha-Onocerin

Synonymous chemical names:
alpha-onocerin, alpha-onocerol, onocerin, alpha-

External chemical identifiers:
CID:11453544, ChEBI:138303, ZINC:ZINC000038605938, MolPort-006-111-540

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Chemical structure information

SMILES:
C=C1CC[C@@H]2[C@]([C@H]1CC[C@H]1C(=C)CC[C@@H]3[C@]1(C)CC[C@@H](C3(C)C)O)(C)CC[C@@H](C2(C)C)O

InChI:
InChI=1S/C30H50O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h21-26,31-32H,1-2,9-18H2,3-8H3/t21-,22-,23-,24-,25-,26-,29+,30+/m0/s1

InChIKey:
GESZMTVZGWZBPW-IHIDZKKCSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CCCCC2C1CCC1C(=C)CCC2CCCCC21

Scaffold Graph/Node level:
CC1CCC2CCCCC2C1CCC1C(C)CCC2CCCCC21

Scaffold Graph level:
CC1CCC2CCCCC2C1CCC1C(C)CCC2CCCCC21

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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: Onocerane triterpenoids

NP-Likeness score: 1.795

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Chemical structure download