Summary

IMPPAT Phytochemical identifier: IMPHY005586

Phytochemical name: Lathyrols

Synonymous chemical names:
lathyrols

External chemical identifiers:
CID:5281376, ChEBI:6386, ZINC:ZINC000100899323

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Chemical structure information

SMILES:
C=C1CC[C@H]2[C@H](C2(C)C)/C=C(/C(=O)[C@@]2([C@@H]([C@@H]1O)[C@@H](O)[C@H](C2)C)O)C

InChI:
InChI=1S/C20H30O4/c1-10-6-7-13-14(19(13,4)5)8-11(2)18(23)20(24)9-12(3)17(22)15(20)16(10)21/h8,12-17,21-22,24H,1,6-7,9H2,2-5H3/b11-8+/t12-,13-,14+,15-,16+,17-,20+/m0/s1

InChIKey:
SDBITTRHSROXCY-OKFBFAQVSA-N

DeepSMILES:
C=CCC[C@H][C@H]C3C)C))/C=C/C=O)[C@@][C@@H][C@@H]%11O))[C@@H]O)[C@H]C5)C))))O)))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CC2C=CC(=O)C2CCCC2C1

Scaffold Graph/Node level:
CC1CCC2CC2CCC(O)C2CCCC2C1

Scaffold Graph level:
CC1CCC2CC2CCC(C)C2CCCC2C1

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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: Lathyrane diterpenoids

NP-Likeness score: 3.391

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Chemical structure download