Summary

IMPPAT Phytochemical identifier: IMPHY000821

Phytochemical name: Kuwanon J

Synonymous chemical names:
kuwanon j

External chemical identifiers:
CID:45485201, ChEMBL:CHEMBL570475, ZINC:ZINC000049694553

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Chemical structure information

SMILES:
CC(=CCc1c(O)cc(cc1O)C(=O)[C@H]1[C@H](C=C(C[C@@H]1c1ccc(cc1O)O)C)c1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1O)O)C

InChI:
InChI=1S/C40H38O10/c1-20(2)4-9-27-34(46)16-23(17-35(27)47)39(49)37-29(26-10-8-25(42)19-36(26)48)14-21(3)15-30(37)38-32(44)13-11-28(40(38)50)31(43)12-6-22-5-7-24(41)18-33(22)45/h4-8,10-13,15-19,29-30,37,41-42,44-48,50H,9,14H2,1-3H3/b12-6+/t29-,30+,37-/m1/s1

InChIKey:
BDUDECZOBBDZCJ-CQZGAYFHSA-N

DeepSMILES:
CC=CCccO)cccc6O)))C=O)[C@H][C@H]C=CC[C@@H]6cccccc6O)))O)))))))C)))ccO)cccc6O))C=O)/C=C/cccccc6O)))O))))))))))))))))))))))C

Functional groups:
CC(C)=CC, CC=C(C)C, c/C=C/C(c)=O, cC(C)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)c1cccc(C2C=CCC(c3ccccc3)C2C(=O)c2ccccc2)c1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CCCC(C2CCCC(C3CCCCC3)C2C(O)C2CCCCC2)C1

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCCC(C2CCCC(C3CCCCC3)C2C(C)C2CCCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Diarylheptanoids

ClassyFire Subclass: Linear diarylheptanoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: 1.572

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Chemical structure download