Summary

IMPPAT Phytochemical identifier: IMPHY003394

Phytochemical name: 8(26),14(27)-Onoceradiene-3beta,21alpha-diol

Synonymous chemical names:
onocerin

External chemical identifiers:
CID:42608308

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Chemical structure information

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

InChI:
InChI=1S/C31H52O2/c1-20-10-12-23-27(3,4)25(32)15-17-29(23,7)22(20)14-18-30(8)21(2)11-13-24-28(5,6)26(33)16-19-31(24,30)9/h22-26,32-33H,1-2,10-19H2,3-9H3/t22-,23-,24-,25-,26?,29+,30-,31-/m0/s1

InChIKey:
LZCBSDCEOLCIOF-MLMKHFPESA-N

DeepSMILES:
C=CCC[C@@H][C@][C@H]6CC[C@@]C)C=C)CC[C@@H][C@]6C)CCCC6C)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: 2.27

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Chemical structure download