Summary

IMPPAT Phytochemical identifier: IMPHY007141

Phytochemical name: Acevaltrate

Synonymous chemical names:
acevalterate, acevaltrate

External chemical identifiers:
CID:65717, ChEMBL:CHEMBL563350, ChEBI:80704, ZINC:ZINC000030731451, FDASRS:S9MFK45GY9, SureChEMBL:SCHEMBL2110695, MolPort-006-124-534

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Chemical structure information

SMILES:
CC(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/C24H32O10/c1-13(2)7-19(27)33-22-21-17(16(11-30-22)10-29-14(3)25)8-18(24(21)12-31-24)32-20(28)9-23(5,6)34-15(4)26/h8,11,13,18,21-22H,7,9-10,12H2,1-6H3/t18-,21+,22-,24+/m0/s1

InChIKey:
FWKBQAVMKVZEOT-STCFVSJZSA-N

DeepSMILES:
CCCC=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: 2.504

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Chemical structure download