Summary

IMPPAT Phytochemical identifier: IMPHY002832

Phytochemical name: (E)-3-(2,4-dihydroxyphenyl)-1-[3-[(1S,5S,6R)-5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethylchromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]prop-2-en-1-one

Synonymous chemical names:
artonin d

External chemical identifiers:
CID:14681574, ZINC:ZINC000230084166

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Chemical structure information

SMILES:
CC1=C[C@H](c2c(O)ccc(c2O)C(=O)/C=C/c2ccc(cc2O)O)[C@@H]([C@H](C1)c1ccc(cc1O)O)C(=O)c1ccc2c(c1O)C=CC(O2)(C)C

InChI:
InChI=1S/C40H36O10/c1-20-16-28(24-8-7-23(42)19-33(24)46)35(39(49)27-10-13-34-26(37(27)47)14-15-40(2,3)50-34)29(17-20)36-31(44)12-9-25(38(36)48)30(43)11-5-21-4-6-22(41)18-32(21)45/h4-15,17-19,28-29,35,41-42,44-48H,16H2,1-3H3/b11-5+/t28-,29+,35-/m1/s1

InChIKey:
JIQSDJNLGMFGDV-LIKPGJMYSA-N

DeepSMILES:
CC=C[C@H]ccO)cccc6O))C=O)/C=C/cccccc6O)))O)))))))))))))[C@@H][C@H]C6)cccccc6O)))O))))))C=O)cccccc6O))C=CCO6)C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)c1cccc(C2C=CCC(c3ccccc3)C2C(=O)c2ccc3c(c2)C=CCO3)c1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CCCC(C2CCCC(C3CCCCC3)C2C(O)C2CCC3OCCCC3C2)C1

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCCC(C2CCCC(C3CCCCC3)C2C(C)C2CCC3CCCCC3C2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Linear 1,3-diarylpropanoids

ClassyFire Subclass: Chalcones and dihydrochalcones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: 1.843

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Chemical structure download