Summary

IMPPAT Phytochemical identifier: IMPHY007844

Phytochemical name: Isovaltrate

Synonymous chemical names:
isovaltrate

External chemical identifiers:
CID:92275, ChEMBL:CHEMBL249657, ChEBI:80745, ZINC:ZINC000005360089

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Chemical structure information

SMILES:
CC(CC(=O)OCC1=CO[C@H]([C@H]2C1=C[C@@H]([C@@]12CO1)OC(=O)C)OC(=O)CC(C)C)C

InChI:
InChI=1S/C22H30O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1

InChIKey:
XLACUABANMZLCJ-KVJIRVJXSA-N

DeepSMILES:
CCCC=O)OCC=CO[C@H][C@H]C6=C[C@@H][C@]5CO3)))OC=O)C)))))))OC=O)CCC)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: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 2.346

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Chemical structure download