Summary

IMPPAT Phytochemical identifier: IMPHY014941

Phytochemical name: Aloin

Synonymous chemical names:
isobarbaloin

External chemical identifiers:
CID:14989, ChEMBL:CHEMBL3617994, ChEBI:74131, ZINC:ZINC000004214775, FDASRS:69VIB0J2WK, SureChEMBL:SCHEMBL181616, MolPort-006-113-283

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Chemical structure information

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

InChI:
InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14-,17-,19+,20-,21+/m1/s1

InChIKey:
AFHJQYHRLPMKHU-WEZNYRQKSA-N

DeepSMILES:
OCcccO)ccc6)[C@H][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: 2.071

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Chemical structure download