Summary

IMPPAT Phytochemical identifier: IMPHY005218

Phytochemical name: Hydnowightin

Synonymous chemical names:
hydnowightin

External chemical identifiers:
CID:21723008, ChEMBL:CHEMBL501111, ZINC:ZINC000049889262

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Chemical structure information

SMILES:
OC[C@H]1Oc2ccc(cc2O[C@@H]1c1cc(OC)c(c(c1)/C(=C/c1ccc(c(c1)OC)O)/CO)O)c1cc(=O)c2c(o1)cc(cc2O)O

InChI:
InChI=1S/C35H30O12/c1-43-28-8-17(3-5-23(28)39)7-20(15-36)22-9-19(11-31(44-2)34(22)42)35-32(16-37)45-26-6-4-18(10-29(26)47-35)27-14-25(41)33-24(40)12-21(38)13-30(33)46-27/h3-14,32,35-40,42H,15-16H2,1-2H3/b20-7+/t32-,35-/m1/s1

InChIKey:
KMYJDVOGPCWOTR-UDJTZZNJSA-N

DeepSMILES:
OC[C@H]Occcccc6O[C@@H]%10cccOC))ccc6)/C=C/cccccc6)OC)))O))))))/CO))))O)))))))))ccc=O)cco6)cccc6O)))O

Functional groups:
CO, c/C=C(/c)C, c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccc3c(c2)OC(c2cccc(C=Cc4ccccc4)c2)CO3)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCC3OCC(C4CCCC(CCC5CCCCC5)C4)OC3C2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCC3CCC(C4CCCC(CCC5CCCCC5)C4)CC3C2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Flavonolignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans, Flavonoids

NP Classifier Class: Flavones, Flavonolignans

NP-Likeness score: 1.502

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Chemical structure download