Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002464

Phytochemical name: 7-Hydroxy-5-methoxy-2-phenylchroman-4-one

Synonymous chemical names:
Alpinetin, alpinetin

External chemical identifiers:
CID:CID_4053302, ChEMBL:CHEMBL427218, SureChEMBL:SCHEMBL1460823, MolPort-001-740-709

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Chemical structure information

SMILES:
COc1cc(O)cc2c1C(=O)CC(O2)c1ccccc1

InChI:
InChI=1S/C16H14O4/c1-19-14-7-11(17)8-15-16(14)12(18)9-13(20-15)10-5-3-2-4-6-10/h2-8,13,17H,9H2,1H3

InChIKey:
QQQCWVDPMPFUGF-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6C=O)CCO6)cccccc6

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

Link to spectral information:
MSBNK-NaToxAq-NA001698, MSBNK-NaToxAq-NA001697, MSBNK-NaToxAq-NA001696, MSBNK-NaToxAq-NA001695, MSBNK-NaToxAq-NA001694, MSBNK-NaToxAq-NA001569, MSBNK-NaToxAq-NA001572, MSBNK-NaToxAq-NA001571, MSBNK-NaToxAq-NA001570, MSBNK-NaToxAq-NA001814, MSBNK-NaToxAq-NA001573, MSBNK-NaToxAq-NA001815, MSBNK-NaToxAq-NA002049, MSBNK-NaToxAq-NA001817, MSBNK-NaToxAq-NA001818, MSBNK-NaToxAq-NA001932, MSBNK-NaToxAq-NA001933, MSBNK-NaToxAq-NA001934, MSBNK-NaToxAq-NA001935, MSBNK-NaToxAq-NA001936, MSBNK-NaToxAq-NA002048, MSBNK-NaToxAq-NA002050, MSBNK-NaToxAq-NA002051, MSBNK-NaToxAq-NA002052, MSBNK-NaToxAq-NA001438, MSBNK-NaToxAq-NA001816, MSBNK-NaToxAq-NA001437, MSBNK-NaToxAq-NA001057, MSBNK-NaToxAq-NA001435, MSBNK-NaToxAq-NA000802, MSBNK-NaToxAq-NA000803, MSBNK-NaToxAq-NA000804, MSBNK-NaToxAq-NA000805, MSBNK-NaToxAq-NA000806, MSBNK-NaToxAq-NA000932, MSBNK-NaToxAq-NA000933, MSBNK-NaToxAq-NA000934, MSBNK-NaToxAq-NA001436, MSBNK-NaToxAq-NA000936, MSBNK-NaToxAq-NA001055, MSBNK-NaToxAq-NA001056, MSBNK-NaToxAq-NA000935, MSBNK-NaToxAq-NA001313, MSBNK-NaToxAq-NA001434, MSBNK-NaToxAq-NA001058, MSBNK-NaToxAq-NA001312, MSBNK-NaToxAq-NA001310, MSBNK-NaToxAq-NA001309, MSBNK-NaToxAq-NA001311, MSBNK-NaToxAq-NA001185, MSBNK-NaToxAq-NA001184, MSBNK-NaToxAq-NA001183, MSBNK-NaToxAq-NA001182, MSBNK-NaToxAq-NA001059, MSBNK-NaToxAq-NA001186

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2ccccc21

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: O-methylated flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavanones

NP-Likeness score: 1.595

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Chemical structure download