Summary

IMPPAT Phytochemical identifier: IMPHY001457

Phytochemical name: 10-Hydroxyaloin A

Synonymous chemical names:
10-hydroxyaloin-a

External chemical identifiers:
CID:14889736, ZINC:ZINC000238747901

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Chemical structure information

SMILES:
OCc1cc(O)c2c(c1)[C@@](O)([C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(O)ccc1

InChI:
InChI=1S/C21H22O10/c22-6-8-4-10-15(12(25)5-8)17(27)14-9(2-1-3-11(14)24)21(10,30)20-19(29)18(28)16(26)13(7-23)31-20/h1-5,13,16,18-20,22-26,28-30H,6-7H2/t13-,16-,18+,19-,20-,21-/m1/s1

InChIKey:
WRQPROLXESIJKE-CRZBQJGTSA-N

DeepSMILES:
OCcccO)ccc6)[C@@]O)[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))ccC6=O))cO)ccc6

Functional groups:
CO, COC, cC(c)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2C(C2CCCCO2)c2ccccc21

Scaffold Graph/Node level:
OC1C2CCCCC2C(C2CCCCO2)C2CCCCC12

Scaffold Graph level:
CC1C2CCCCC2C(C2CCCCC2)C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Anthracenes

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Polycyclic aromatic polyketides

NP Classifier Class: Anthraquinones and anthrones

NP-Likeness score: 2.155

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Chemical structure download