Summary

IMPPAT Phytochemical identifier: IMPHY010511

Phytochemical name: (2S)-8-[5-[(3,4-Dihydro-5,7-dihydroxy-4-oxo-2H-1-benzopyran)-2alpha-yl]-2-hydroxyphenyl]-2,3-dihydro-5,7-dihydroxy-2alpha-(4-hydroxyphenyl)-4H-1-benzopyran-4-one

Synonymous chemical names:
tetrahydroamentoflavone

External chemical identifiers:
CID:91884783, ChEMBL:CHEMBL4287858, ZINC:ZINC000005493456, MolPort-039-052-619

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Chemical structure information

SMILES:
Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)c(c(cc2O)O)c1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O

InChI:
InChI=1S/C30H22O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-10,24-25,31-36H,11-12H2/t24-,25-/m0/s1

InChIKey:
ULTQJSQDLWNWTR-DQEYMECFSA-N

DeepSMILES:
Occcccc6))[C@@H]CC=O)ccO6)cccc6O)))O))cccccc6O))))[C@@H]CC=O)ccO6)cccc6O)))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2cccc(-c3cccc4c3OC(c3ccccc3)CC4=O)c2)Oc2ccccc21

Scaffold Graph/Node level:
OC1CC(C2CCCC(C3CCCC4C(O)CC(C5CCCCC5)OC43)C2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCC(C3CCCC4C(C)CC(C5CCCCC5)CC43)C2)CC2CCCCC12

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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: 1.383

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Chemical structure download