Summary

IMPPAT Phytochemical identifier: IMPHY014501

Phytochemical name: (1R,2S,4R,7R,10S,13R)-6-(hydroxymethyl)-2,6,12-trimethyltetracyclo[11.2.1.01,10.02,7]hexadec-11-en-4-ol

Synonymous chemical names:
oryzalexin s

External chemical identifiers:
CID:90658877

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Chemical structure information

SMILES:
OCC1(C)C[C@H](O)C[C@]2([C@H]1CC[C@@H]1[C@@]32CC[C@H](C3)C(=C1)C)C

InChI:
InChI=1S/C20H32O2/c1-13-8-15-4-5-17-18(2,12-21)10-16(22)11-19(17,3)20(15)7-6-14(13)9-20/h8,14-17,21-22H,4-7,9-12H2,1-3H3/t14-,15+,16+,17+,18?,19+,20-/m1/s1

InChIKey:
OXKYBEZXRLIPKC-LMMYPSSLSA-N

DeepSMILES:
OCCC)C[C@H]O)C[C@][C@H]6CC[C@@H][C@]6CC[C@H]C5)C=C7)C))))))))))C

Functional groups:
CC(C)=CC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCC3CCCCC3C23CCC1C3

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CCC3CCC12C3

Scaffold Graph level:
C1CCC2C(C1)CCC1CCC3CCC12C3

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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: Aphidicolane diterpenoids

NP-Likeness score: 3.073

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Chemical structure download