Summary

IMPPAT Phytochemical identifier: IMPHY005634

Phytochemical name: 4-(2,4-dihydroxyphenyl)-8-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-14-methyl-3,5,15-trioxahexacyclo[12.7.1.02,4.02,12.06,11.016,21]docosa-6,8,10,16(21),17,19-hexaen-13-one

Synonymous chemical names:
kuwanon z

External chemical identifiers:
CID:21594954, SureChEMBL:SCHEMBL15430267

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Chemical structure information

SMILES:
Oc1ccc(c(c1)O)C12Oc3cc(/C=C/c4ccc(cc4O)O)cc(c3C3C2(O1)C1CC(C3=O)(C)Oc2c1ccc(c2)O)O

InChI:
InChI=1S/C34H26O10/c1-32-15-23(21-8-6-20(37)14-27(21)42-32)33-30(31(32)41)29-26(40)10-16(2-3-17-4-5-18(35)12-24(17)38)11-28(29)43-34(33,44-33)22-9-7-19(36)13-25(22)39/h2-14,23,30,35-40H,15H2,1H3/b3-2+

InChIKey:
HEAKAXOVOXEHND-NSCUHMNNSA-N

DeepSMILES:
Occcccc6)O))COccc/C=C/cccccc6O)))O)))))))ccc6CC%10O%11)CCCC6=O))C)Occ6cccc6)O)))))))))))))O

Functional groups:
CC(C)=O, c/C=C/c, cO, cOC, cOC1(c)OC1(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C2CC(c3ccccc3O2)C23OC2(c2ccccc2)Oc2cc(C=Cc4ccccc4)ccc2C13

Scaffold Graph/Node level:
OC1C2CC(C3CCCCC3O2)C23OC2(C2CCCCC2)OC2CC(CCC4CCCCC4)CCC2C13

Scaffold Graph level:
CC1C2CC3CCCCC3C(C2)C23CC2(C2CCCCC2)CC2CC(CCC4CCCCC4)CCC2C13

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Stilbenoids, Flavonoids

NP Classifier Class: Chalcones, Monomeric stilbenes

NP-Likeness score: 1.857

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Chemical structure download