Summary

IMPPAT Phytochemical identifier: IMPHY006920

Phytochemical name: oryzalexin E

Synonymous chemical names:
oryzalexin e (isopimara-8(14),15-diene-3beta,9alpha-diol), oryzalexin e[isopimara-8(14),15-diene-3β,9α-diol

External chemical identifiers:
CID:86289490, ChEBI:78259, ZINC:ZINC000095620480

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Chemical structure information

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

InChI:
InChI=1S/C20H32O2/c1-6-18(4)11-12-20(22)14(13-18)7-8-15-17(2,3)16(21)9-10-19(15,20)5/h6,13,15-16,21-22H,1,7-12H2,2-5H3/t15-,16-,18-,19-,20+/m1/s1

InChIKey:
RGLTYROISYBKIW-BDUQCRIQSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCC3CCCCC3C2CCC1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CCCCC12

Scaffold Graph level:
C1CCC2C(C1)CCC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenanthrenes and derivatives

ClassyFire Subclass: Hydrophenanthrenes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Pimarane and Isopimarane diterpenoids

NP-Likeness score: 3.467

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Chemical structure download