Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001721

Phytochemical name: Melacacidin

Synonymous chemical names:
Melacacidin, melacacidin

External chemical identifiers:
CID:CID_169996, ZINC:ZINC000004933656, SureChEMBL:SCHEMBL2146441

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Chemical structure information

SMILES:
O[C@H]1[C@@H](O)[C@H](Oc2c1ccc(c2O)O)c1ccc(c(c1)O)O

InChI:
InChI=1S/C15H14O7/c16-8-3-1-6(5-10(8)18)14-13(21)11(19)7-2-4-9(17)12(20)15(7)22-14/h1-5,11,13-14,16-21H/t11-,13-,14-/m1/s1

InChIKey:
JEUXGAUBSWADEA-MRVWCRGKSA-N

DeepSMILES:
O[C@H][C@@H]O)[C@H]Occ6cccc6O))O)))))))cccccc6)O))O

Functional groups:
CO, cOC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2CCc3ccccc3O2)cc1

Scaffold Graph/Node level:
C1CCC(C2CCC3CCCCC3O2)CC1

Scaffold Graph level:
C1CCC(C2CCC3CCCCC3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavandiols (Leucoanthocyanidins)

NP-Likeness score: 2.194

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Chemical structure download