Summary

IMPPAT Phytochemical identifier: IMPHY012379

Phytochemical name: Cirsimarin

Synonymous chemical names:
cirsimarin

External chemical identifiers:
CID:159460, ChEMBL:CHEMBL517637, ZINC:ZINC000031459932, SureChEMBL:SCHEMBL2016369, MolPort-019-937-034

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc(cc2)c2cc(=O)c3c(o2)cc(c(c3O)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C23H24O11/c1-30-15-8-14-17(19(27)22(15)31-2)12(25)7-13(33-14)10-3-5-11(6-4-10)32-23-21(29)20(28)18(26)16(9-24)34-23/h3-8,16,18,20-21,23-24,26-29H,9H2,1-2H3/t16-,18-,20+,21-,23-/m1/s1

InChIKey:
RETJLKUBHXTIGH-FZFRBNDOSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6))ccc=O)cco6)cccc6O))OC)))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(-c2ccc(OC3CCCCO3)cc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCC(OC3CCCCO3)CC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCC(CC3CCCCC3)CC2)CC2CCCCC12

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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: Flavones

NP-Likeness score: 1.717

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Chemical structure download