Summary

IMPPAT Phytochemical identifier: IMPHY000733

Phytochemical name: Kuwanon R

Synonymous chemical names:
kuwanon r

External chemical identifiers:
CID:45485202, ChEMBL:CHEMBL570526, ZINC:ZINC000049694480

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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(cc1)O)C

InChI:
InChI=1S/C40H38O9/c1-21(2)4-11-28-34(45)18-24(19-35(28)46)39(48)37-30(27-12-10-26(42)20-36(27)47)16-22(3)17-31(37)38-33(44)15-13-29(40(38)49)32(43)14-7-23-5-8-25(41)9-6-23/h4-10,12-15,17-20,30-31,37,41-42,44-47,49H,11,16H2,1-3H3/b14-7+/t30-,31+,37-/m1/s1

InChIKey:
PXFKYAIDSYKIJA-DLBCFTNOSA-N

DeepSMILES:
CC=CCccO)cccc6O)))C=O)[C@H][C@H]C=CC[C@@H]6cccccc6O)))O)))))))C)))ccO)cccc6O))C=O)/C=C/cccccc6))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: 1.602

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Chemical structure download