Summary

IMPPAT Phytochemical identifier: IMPHY000585

Phytochemical name: 10-Hydroxyaloin B 6'-catate

Synonymous chemical names:
10-hydroxyaloin-b

External chemical identifiers:
CID:10648253, ZINC:ZINC000039145976

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Chemical structure information

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

InChI:
InChI=1S/C23H24O11/c1-9(25)33-8-15-18(28)20(30)21(31)22(34-15)23(32)11-3-2-4-13(26)16(11)19(29)17-12(23)5-10(7-24)6-14(17)27/h2-6,15,18,20-22,24,26-28,30-32H,7-8H2,1H3/t15-,18-,20+,21-,22-,23+/m1/s1

InChIKey:
NMZNYMHJMSGXQQ-GXAGFCNZSA-N

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

Functional groups:
CO, COC, COC(C)=O, 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: 2.137

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Chemical structure download