Summary
SMILES: OC[C@H]1O[C@@H](Oc2cc(O)cc(c2c2cc(OC)cc(=O)o2)C)[C@@H]([C@H]([C@@H]1O)O)OInChI: 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/s1InChIKey: 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
Scaffold Graph/Node/Bond level: O=c1cccc(-c2ccccc2OC2CCCCO2)o1
Scaffold Graph/Node level: OC1CCCC(C2CCCCC2OC2CCCCO2)O1
Scaffold Graph level: CC1CCCC(C2CCCCC2CC2CCCCC2)C1
Functional groups: CO; c=O; cO; cOC; cO[C@@H](C)OC; coc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compoundsClassyFire 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
Synonymous chemical names:aloenin
External chemical identifiers:CID:162305; ZINC:ZINC000006070013
Chemical structure download