Summary

IMPPAT Phytochemical identifier: IMPHY010627

Phytochemical name: Kuwanon I

Synonymous chemical names:
kuwanon i

Chemical structure information

SMILES:
CC(=CCc1c(O)ccc(c1O)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)4-9-26-32(44)14-12-28(38(26)48)40(50)36-29(25-10-8-24(42)19-35(25)47)16-21(3)17-30(36)37-33(45)15-11-27(39(37)49)31(43)13-6-22-5-7-23(41)18-34(22)46/h4-8,10-15,17-19,29-30,36,41-42,44-49H,9,16H2,1-3H3/b13-6+/t29-,30-,36-/m0/s1

InChIKey:
KBAPHKOHTBBCTO-PLGQSUQOSA-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: 1.617

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Chemical structure download