Summary

IMPPAT Phytochemical identifier: IMPHY001618

Phytochemical name: Oryzalexin A

Synonymous chemical names:
oryzalexin a, phytoalexins- (+)oryzalexin a

External chemical identifiers:
CID:158755, ChEBI:78258, ZINC:ZINC000004097923, FDASRS:6I1EDL774J

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Chemical structure information

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

InChI:
InChI=1S/C20H30O2/c1-6-19(4)9-7-14-13(12-19)15(21)11-16-18(2,3)17(22)8-10-20(14,16)5/h6,12,14,16-17,22H,1,7-11H2,2-5H3/t14-,16-,17-,19-,20+/m1/s1

InChIKey:
QOWLIQGNZBOQNG-JECYIRHJSA-N

DeepSMILES:
C=C[C@]C)CC[C@@H]C=C6)C=O)C[C@H][C@@]6C)CC[C@H]C6C)C))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCCCC2C2CCCC=C12

Scaffold Graph/Node level:
OC1CC2CCCCC2C2CCCCC12

Scaffold Graph level:
CC1CC2CCCCC2C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Pimarane and Isopimarane diterpenoids

NP-Likeness score: 3.444

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Chemical structure download