Summary

IMPPAT Phytochemical identifier: IMPHY009332

Phytochemical name: Padmatin

Synonymous chemical names:
padmatin

External chemical identifiers:
CID:12313901, ZINC:ZINC000014643615, MolPort-001-740-727

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Chemical structure information

SMILES:
COc1cc2O[C@H](c3ccc(c(c3)O)O)[C@H](C(=O)c2c(c1)O)O

InChI:
InChI=1S/C16H14O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,15-19,21H,1H3/t15-,16+/m0/s1

InChIKey:
MRPJBTFHICBFNE-JKSUJKDBSA-N

DeepSMILES:
COcccO[C@H]cccccc6)O))O)))))[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: 1.99

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Chemical structure download