Summary

IMPPAT Phytochemical identifier: IMPHY010728

Phytochemical name: Isoaloesin

Synonymous chemical names:
isoaloesin

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2c(O)cc3c(c2C)c(=O)cc(o3)CC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C19H22O10/c1-7(21)3-9-4-10(22)14-8(2)18(11(23)5-12(14)27-9)29-19-17(26)16(25)15(24)13(6-20)28-19/h4-5,13,15-17,19-20,23-26H,3,6H2,1-2H3/t13-,15-,16+,17-,19+/m1/s1

InChIKey:
JQJWMEOMYOPXGM-YRHQEJDOSA-N

DeepSMILES:
OC[C@H]O[C@@H]OccO)cccc6C))c=O)cco6)CC=O)C))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccoc2ccc(OC3CCCCO3)cc12

Scaffold Graph/Node level:
OC1CCOC2CCC(OC3CCCCO3)CC12

Scaffold Graph level:
CC1CCCC2CCC(CC3CCCCC3)CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Chromanes

NP Classifier Class: Chromones

NP-Likeness score: 2.13

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Chemical structure download