Summary

IMPPAT Phytochemical identifier: IMPHY001940

Phytochemical name: 1-Homoacevaltrate

Synonymous chemical names:
1-homoacevaltrate

External chemical identifiers:
CID:11762744

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Chemical structure information

SMILES:
CCC(CC(=O)O[C@@H]1OC=C(C2=C[C@@H]([C@@]3([C@@H]12)CO3)OC(=O)CC(OC(=O)C)(C)C)COC(=O)C)C

InChI:
InChI=1S/C25H34O10/c1-7-14(2)8-20(28)34-23-22-18(17(12-31-23)11-30-15(3)26)9-19(25(22)13-32-25)33-21(29)10-24(5,6)35-16(4)27/h9,12,14,19,22-23H,7-8,10-11,13H2,1-6H3/t14?,19-,22+,23-,25+/m0/s1

InChIKey:
QJEWSMDVLSEWAR-OPTATRBJSA-N

DeepSMILES:
CCCCC=O)O[C@@H]OC=CC=C[C@@H][C@@][C@@H]95)CO3)))OC=O)CCOC=O)C)))C)C))))))))COC=O)C)))))))))))C

Functional groups:
CC(=O)OC, CC(=O)O[C@H]1CC(=CC)C(C)=CO1, COC(C)=O, C[C@]1(C)CO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2=CCC3(CO3)C2CO1

Scaffold Graph/Node level:
C1CC2CCC3(CO3)C2CO1

Scaffold Graph level:
C1CCC2C(C1)CCC21CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Tetracarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Fatty acids, Terpenoids

NP Classifier Superclass: Monoterpenoids, Fatty esters

NP Classifier Class: Iridoids monoterpenoids, Wax monoesters

NP-Likeness score: 2.503

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Chemical structure download