Summary

IMPPAT Phytochemical identifier: IMPHY004941

Phytochemical name: Herbacitrin

Synonymous chemical names:
herbacitrin

External chemical identifiers:
CID:5318021, ZINC:ZINC000033831583, SureChEMBL:SCHEMBL1651990

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2O)oc(c(c3=O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H20O12/c22-6-11-13(25)16(28)18(30)21(32-11)31-10-5-9(24)12-15(27)17(29)19(33-20(12)14(10)26)7-1-3-8(23)4-2-7/h1-5,11,13,16,18,21-26,28-30H,6H2/t11-,13-,16+,18-,21-/m1/s1

InChIKey:
RSPZVQZNRINVPE-ZGNDCXKCSA-N

DeepSMILES:
OC[C@H]O[C@@H]OcccO)ccc6O))occc6=O))O))cccccc6))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, c=O, cO, 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: 2.241

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Chemical structure download