Summary

IMPPAT Phytochemical identifier: IMPHY002056

Phytochemical name: 1-Hydroxy-2-(beta-D-glucosyloxy)-9,10-anthraquinone

Synonymous chemical names:
alizarin glucoside

External chemical identifiers:
CID:11988260, ChEMBL:CHEMBL1086418, ChEBI:17770, ZINC:ZINC000030725468, SureChEMBL:SCHEMBL3667069

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc3c(c2O)C(=O)c2c(C3=O)cccc2)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C20H18O9/c21-7-12-17(25)18(26)19(27)20(29-12)28-11-6-5-10-13(16(11)24)15(23)9-4-2-1-3-8(9)14(10)22/h1-6,12,17-21,24-27H,7H2/t12-,17-,18+,19-,20-/m1/s1

InChIKey:
LPUCQUKLBVSNAF-UJXPUUNTSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6O))C=O)ccC6=O))cccc6)))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2C(=O)c2cc(OC3CCCCO3)ccc21

Scaffold Graph/Node level:
OC1C2CCCCC2C(O)C2CC(OC3CCCCO3)CCC12

Scaffold Graph level:
CC1C2CCCCC2C(C)C2CC(CC3CCCCC3)CCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Anthracenes

ClassyFire Subclass: Anthraquinones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Polycyclic aromatic polyketides

NP Classifier Class: Anthraquinones and anthrones

NP-Likeness score: 1.797

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Chemical structure download