Summary

IMPPAT Phytochemical identifier: IMPHY012276

Phytochemical name: Maackiain

Synonymous chemical names:
(-)-maackiain, inermin, maackiain

External chemical identifiers:
CID:91510, ChEMBL:CHEMBL334918, ChEBI:99, ZINC:ZINC000000899884, FDASRS:TF360D25IJ, MolPort-009-753-054

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Chemical structure information

SMILES:
Oc1ccc2c(c1)OC[C@@H]1[C@H]2Oc2c1cc1c(c2)OCO1

InChI:
InChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2/t11-,16-/m0/s1

InChIKey:
HUKSJTUUSUGIDC-ZBEGNZNMSA-N

DeepSMILES:
Occcccc6)OC[C@@H][C@H]6Occ5cccc6)OCO5

Functional groups:
c1cOCO1, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)OCC1c3cc4c(cc3OC21)OCO4

Scaffold Graph/Node level:
C1CCC2C(C1)OCC1C3CC4OCOC4CC3OC21

Scaffold Graph level:
C1CC2CC3CC4C5CCCCC5CCC4C3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Furanoisoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Pterocarpan

NP-Likeness score: 2.062

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Chemical structure download