Summary

IMPPAT Phytochemical identifier: IMPHY002529

Phytochemical name: Valoneic acid dilactone

Synonymous chemical names:
valoneic acid dilactone

External chemical identifiers:
CID:10151874, ZINC:ZINC000014827345

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Chemical structure information

SMILES:
OC(=O)c1cc(O)c(c(c1Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O)O)O

InChI:
InChI=1S/C21H10O13/c22-7-2-6(19(28)29)16(15(27)12(7)24)32-9-3-5-11-10-4(20(30)34-18(11)14(9)26)1-8(23)13(25)17(10)33-21(5)31/h1-3,22-27H,(H,28,29)

InChIKey:
BPAOAXAAABIQKR-UHFFFAOYSA-N

DeepSMILES:
OC=O)cccO)ccc6Occcc=O)occc6cc%10O))oc=O)c6ccc%10O))O)))))))))))))))))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc2cc(Oc3ccccc3)cc3c(=O)oc4cccc1c4c23

Scaffold Graph/Node level:
OC1OC2CC(OC3CCCCC3)CC3C(O)OC4CCCC1C4C23

Scaffold Graph level:
CC1CC2CC(CC3CCCCC3)CC3C(C)CC4CCCC1C4C23

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Tannins

ClassyFire Subclass: Hydrolyzable tannins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Gallotannins

NP-Likeness score: 1.224

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Chemical structure download