Summary

IMPPAT Phytochemical identifier: IMPHY007746

Phytochemical name: Centaurein

Synonymous chemical names:
centaurein

External chemical identifiers:
CID:5489090, ChEMBL:CHEMBL484037, FDASRS:Y985P9U3S7

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc3oc(c4ccc(c(c4)O)OC)c(c(=O)c3c(c2OC)O)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C24H26O13/c1-32-11-5-4-9(6-10(11)26)21-23(34-3)18(29)15-12(35-21)7-13(22(33-2)17(15)28)36-24-20(31)19(30)16(27)14(8-25)37-24/h4-7,14,16,19-20,24-28,30-31H,8H2,1-3H3/t14-,16-,19+,20-,24-/m1/s1

InChIKey:
GGMCFLXPZMBJMV-NPVWYNPDSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcoccccccc6)O))OC))))))cc=O)c6cc%10OC)))O))))OC)))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, c=O, cO, cOC, cO[C@@H](C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 1.898

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Chemical structure download