Summary

IMPPAT Phytochemical identifier: IMPHY001738

Phytochemical name: 7-Hydroxyaloin

Synonymous chemical names:
7-hydroxyaloin

External chemical identifiers:
CID:158096, ZINC:ZINC000031458979

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Chemical structure information

SMILES:
OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)[C@H]1c2cc(CO)cc(c2C(=O)c2c1ccc(c2O)O)O

InChI:
InChI=1S/C21H22O10/c22-5-7-3-9-13(21-20(30)19(29)17(27)12(6-23)31-21)8-1-2-10(24)16(26)15(8)18(28)14(9)11(25)4-7/h1-4,12-13,17,19-27,29-30H,5-6H2/t12-,13-,17-,19+,20-,21+/m1/s1

InChIKey:
HKKOALUTOMGGMT-UUBBYFPSSA-N

DeepSMILES:
OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))[C@H]cccCO))ccc6C=O)cc%10cccc6O))O))))))))O

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: 2.278

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Chemical structure download