Summary

IMPPAT Phytochemical identifier: IMPHY004113

Phytochemical name: Valtrate

Synonymous chemical names:
valeopotriate, valepotriate, valepotriates, valtrate, valtrates

External chemical identifiers:
CID:442436, ChEMBL:CHEMBL402061, ChEBI:9928, ZINC:ZINC000004098355, FDASRS:L3JQ035X9B, SureChEMBL:SCHEMBL1073699, MolPort-001-741-048

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Chemical structure information

SMILES:
CC(=O)OCC1=CO[C@H]([C@H]2C1=C[C@@H]([C@]12OC1)OC(=O)CC(C)C)OC(=O)CC(C)C

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

InChIKey:
BDIAUFOIMFAIPU-KVJIRVJXSA-N

DeepSMILES:
CC=O)OCC=CO[C@H][C@H]C6=C[C@@H][C@@]5OC3)))OC=O)CCC)C)))))))))OC=O)CCC)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: 2.344

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Chemical structure download