Summary

IMPPAT Phytochemical identifier: IMPHY005282

Phytochemical name: Oryzalexin B

Synonymous chemical names:
(+) oryzalexin b, oryzalexin b

External chemical identifiers:
CID:176496, ZINC:ZINC000005765828, FDASRS:1166391B13

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Chemical structure information

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

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/h6,12,14-16,21H,1,7-11H2,2-5H3/t14-,15+,16-,19-,20+/m1/s1

InChIKey:
PXSLLXAAZWPICX-YMBUTIGBSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC3=CCCCC32)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3CCCCC32)C1

Scaffold Graph level:
CC1CCC2C(CCC3CCCCC32)C1

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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: Norpimarane and Norisopimarane diterpenoids, Pimarane and Isopimarane diterpenoids

NP-Likeness score: 3.751

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Chemical structure download