Summary

IMPPAT Phytochemical identifier: IMPHY005416

Phytochemical name: Aloenin

Synonymous chemical names:
aloenin

External chemical identifiers:
CID:162305, ZINC:ZINC000006070013

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc(O)cc(c2c2cc(OC)cc(=O)o2)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C19H22O10/c1-8-3-9(21)4-11(15(8)12-5-10(26-2)6-14(22)27-12)28-19-18(25)17(24)16(23)13(7-20)29-19/h3-6,13,16-21,23-25H,7H2,1-2H3/t13-,16-,17+,18-,19-/m1/s1

InChIKey:
KFJNVVJUICKJEQ-LQDZTQBFSA-N

DeepSMILES:
OC[C@H]O[C@@H]OcccO)ccc6cccOC))cc=O)o6)))))))C)))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cccc(-c2ccccc2OC2CCCCO2)o1

Scaffold Graph/Node level:
OC1CCCC(C2CCCCC2OC2CCCCO2)O1

Scaffold Graph level:
CC1CCCC(C2CCCCC2CC2CCCCC2)C1

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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: Cyclic polyketides

NP Classifier Class: 2-pyrone derivatives

NP-Likeness score: 1.969

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Chemical structure download