Summary

IMPPAT Phytochemical identifier: IMPHY006625

Phytochemical name: Blumeatin

Synonymous chemical names:
blumeatin

External chemical identifiers:
CID:70696494, ChEMBL:CHEMBL2037158, ChEBI:174887, ZINC:ZINC000014728401, FDASRS:FYN981DTL9, MolPort-035-706-525

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Chemical structure information

SMILES:
COc1cc2O[C@@H](CC(=O)c2c(c1)O)c1cc(O)cc(c1)O

InChI:
InChI=1S/C16H14O6/c1-21-11-5-12(19)16-13(20)7-14(22-15(16)6-11)8-2-9(17)4-10(18)3-8/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1

InChIKey:
YEYLMQKEGSQNGZ-AWEZNQCLSA-N

DeepSMILES:
COcccO[C@@H]CC=O)c6cc%10)O)))))cccO)ccc6)O

Functional groups:
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: Flavanones

NP-Likeness score: 1.673

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Chemical structure download