Summary

IMPPAT Phytochemical identifier: IMPHY014462

Phytochemical name: Valoneic acid

Synonymous chemical names:
valoneic acid

External chemical identifiers:
CID:71308296

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Chemical structure information

SMILES:
Oc1cc(c(cc1Oc1c(cc(c(c1O)O)O)C(=O)O)C(=O)O)c1cc(O)c(cc1C(=O)O)O

InChI:
InChI=1S/C21H14O13/c22-11-1-6(8(19(28)29)3-12(11)23)7-2-13(24)15(5-9(7)20(30)31)34-18-10(21(32)33)4-14(25)16(26)17(18)27/h1-5,22-27H,(H,28,29)(H,30,31)(H,32,33)

InChIKey:
YIWUPYVTWJLBDH-UHFFFAOYSA-N

DeepSMILES:
Occcccc6Occcccc6O))O))O)))C=O)O)))))))C=O)O)))cccO)ccc6C=O)O))))O

Functional groups:
cC(=O)O, cO, cOc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(Oc2ccc(-c3ccccc3)cc2)cc1

Scaffold Graph/Node level:
C1CCC(OC2CCC(C3CCCCC3)CC2)CC1

Scaffold Graph level:
C1CCC(CC2CCC(C3CCCCC3)CC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Diphenylethers

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Gallotannins

NP-Likeness score: 0.825

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Chemical structure download