Summary

IMPPAT Phytochemical identifier: IMPHY000294

Phytochemical name: 1-Homoisoacevaltrate

Synonymous chemical names:
1-homoisoacevaltrate

External chemical identifiers:
CID:11103050

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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)OC3)OC(=O)C)COC(=O)C(C(C)C)OC(=O)C)C

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

InChIKey:
XACDKHBZZCTLAX-IPYWJXQPSA-N

DeepSMILES:
CCCCC=O)O[C@@H]OC=CC=C[C@@H][C@][C@@H]95)OC3)))OC=O)C))))))COC=O)CCC)C))OC=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: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 2.438

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Chemical structure download