Summary

IMPPAT Phytochemical identifier: IMPHY004986

Phytochemical name: Aloeresin A

Synonymous chemical names:
aloeresin a

External chemical identifiers:
CID:5317657, ChEBI:81333, ZINC:ZINC000056874795, FDASRS:73899319HU, MolPort-019-937-281

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Chemical structure information

SMILES:
OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(cc1)O)c1c(O)cc(c2c1oc(CC(=O)C)cc2=O)C

InChI:
InChI=1S/C28H28O11/c1-13-9-18(32)23(26-22(13)19(33)11-17(37-26)10-14(2)30)27-28(25(36)24(35)20(12-29)38-27)39-21(34)8-5-15-3-6-16(31)7-4-15/h3-9,11,20,24-25,27-29,31-32,35-36H,10,12H2,1-2H3/b8-5+/t20-,24-,25+,27+,28-/m1/s1

InChIKey:
QACRJXSXSVUOFZ-HINKZNOMSA-N

DeepSMILES:
OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))OC=O)/C=C/cccccc6))O))))))))))ccO)cccc6ocCC=O)C)))cc6=O)))))))C

Functional groups:
CC(C)=O, CO, COC, c/C=C/C(=O)OC, c=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1CCCOC1c1cccc2c(=O)ccoc12

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1CCCOC1C1CCCC2C(O)CCOC21

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCCCC1C1CCCC2C(C)CCCC21

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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: 1.978

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Chemical structure download