Summary

IMPPAT Phytochemical identifier: IMPHY004713

Phytochemical name: Macrocarposide

Synonymous chemical names:
macrocarposide

External chemical identifiers:
CID:44257385

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Chemical structure information

SMILES:
OCC1O[C@H](C([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)C(=O)C(CO2)c1ccc(cc1O)O

InChI:
InChI=1S/C21H22O11/c22-5-13-17(27)19(29)20(30)21(32-13)14-11(25)4-12-15(18(14)28)16(26)9(6-31-12)8-2-1-7(23)3-10(8)24/h1-4,9,13,17,19-25,27-30H,5-6H2/t9?,13?,17-,19+,20?,21+/m1/s1

InChIKey:
CGRZFWSCUINYCK-YACAPDLPSA-N

DeepSMILES:
OCCO[C@H]C[C@H][C@@H]6O))O))O))ccO)cccc6O))C=O)CCO6))cccccc6O)))O

Functional groups:
CO, COC, cC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2cc(C3CCCCO3)ccc2OCC1c1ccccc1

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CCC(C3CCCCO3)CC21

Scaffold Graph level:
CC1C(C2CCCCC2)CCC2CCC(C3CCCCC3)CC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflavonoid c-glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavanones

NP-Likeness score: 2.39

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Chemical structure download