Summary

IMPPAT Phytochemical identifier: IMPHY002210

Phytochemical name: Neophellamuretin

Synonymous chemical names:
neophellamuretin

External chemical identifiers:
CID:101643010

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Chemical structure information

SMILES:
CC(=CCc1c(O)cc(c2c1O[C@H](c1ccc(cc1)O)[C@H](C2=O)O)O)C

InChI:
InChI=1S/C20H20O6/c1-10(2)3-8-13-14(22)9-15(23)16-17(24)18(25)19(26-20(13)16)11-4-6-12(21)7-5-11/h3-7,9,18-19,21-23,25H,8H2,1-2H3/t18-,19+/m0/s1

InChIKey:
IPWPEUJWMOPJDG-RBUKOAKNSA-N

DeepSMILES:
CC=CCccO)cccc6O[C@H]cccccc6))O)))))[C@H]C6=O))O))))))O)))))))C

Functional groups:
CC=C(C)C, 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: Flavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Dihydroflavonols

NP-Likeness score: 2.484

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Chemical structure download