Summary

IMPPAT Phytochemical identifier: IMPHY010144

Phytochemical name: (2S)-3-[(2S,3S)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one

Synonymous chemical names:
chamaejasmenin b

External chemical identifiers:
CID:16745525, ChEMBL:CHEMBL1545093

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Chemical structure information

SMILES:
COc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C(=O)C1[C@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)OC)O

InChI:
InChI=1S/C32H26O10/c1-39-19-7-3-15(4-8-19)31-27(29(37)25-21(35)11-17(33)13-23(25)41-31)28-30(38)26-22(36)12-18(34)14-24(26)42-32(28)16-5-9-20(40-2)10-6-16/h3-14,27-28,31-36H,1-2H3/t27-,28?,31-,32-/m1/s1

InChIKey:
BTCICADMSGBCKA-VGVWILAUSA-N

DeepSMILES:
COcccccc6))[C@H]OcccO)ccc6C=O)C%10[C@H][C@H]OccC6=O))cO)ccc6)O)))))))cccccc6))OC)))))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2OC(c2ccccc2)C1C1C(=O)c2ccccc2OC1c1ccccc1

Scaffold Graph/Node level:
OC1C2CCCCC2OC(C2CCCCC2)C1C1C(O)C2CCCCC2OC1C1CCCCC1

Scaffold Graph level:
CC1C2CCCCC2CC(C2CCCCC2)C1C1C(C)C2CCCCC2CC1C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Biflavonoids and polyflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavanones

NP-Likeness score: 0.818

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Chemical structure download