Summary

IMPPAT Phytochemical identifier: IMPHY014671

Phytochemical name: Lathyrol diacetate benzoate

Synonymous chemical names:
lathyrol diacetate benzoate

External chemical identifiers:
CID:133565251

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Chemical structure information

SMILES:
CC(=O)OC1C(=C)CC[C@H]2[C@H](C2(C)C)/C=C(/C(=O)[C@@]2(C1C(OC(=O)c1ccccc1)[C@H](C2)C)OC(=O)C)C

InChI:
InChI=1S/C31H38O7/c1-17-13-14-23-24(30(23,6)7)15-18(2)28(34)31(38-21(5)33)16-19(3)27(25(31)26(17)36-20(4)32)37-29(35)22-11-9-8-10-12-22/h8-12,15,19,23-27H,1,13-14,16H2,2-7H3/b18-15+/t19-,23-,24+,25?,26?,27?,31+/m0/s1

InChIKey:
JPYYWXPAHJBKJX-FOQUGDPHSA-N

DeepSMILES:
CC=O)OCC=C)CC[C@H][C@H]C3C)C))/C=C/C=O)[C@@]C%11COC=O)cccccc6))))))))[C@H]C5)C))))OC=O)C)))))C

Functional groups:
C/C(=CC)C(C)=O, C=C(C)C, CC(=O)OC, COC(C)=O, cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CC2C=CC(=O)C2CCC(OC(=O)c3ccccc3)C2C1

Scaffold Graph/Node level:
CC1CCC2CC2CCC(O)C2CCC(OC(O)C3CCCCC3)C2C1

Scaffold Graph level:
CC1CCC2CC2CCC(C)C2CCC(CC(C)C3CCCCC3)C2C1

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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: 2.63

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Chemical structure download