Summary

IMPPAT Phytochemical identifier: IMPHY007624

Phytochemical name: (2R,3R)-alpinone

Synonymous chemical names:
alpinone

External chemical identifiers:
CID:46883390, ChEMBL:CHEMBL1081328

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Chemical structure information

SMILES:
COc1cc2O[C@H](c3ccccc3)[C@H](C(=O)c2c(c1)O)O

InChI:
InChI=1S/C16H14O5/c1-20-10-7-11(17)13-12(8-10)21-16(15(19)14(13)18)9-5-3-2-4-6-9/h2-8,15-17,19H,1H3/t15-,16+/m0/s1

InChIKey:
QPOCKDYYXFOBCM-JKSUJKDBSA-N

DeepSMILES:
COcccO[C@H]cccccc6))))))[C@H]C=O)c6cc%10)O))))O

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

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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: Dihydroflavonols

NP-Likeness score: 1.748

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Chemical structure download