Summary

IMPPAT Phytochemical identifier: IMPHY006237

Phytochemical name: Melianoninol

Synonymous chemical names:
melianoninol

External chemical identifiers:
CID:6438693

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Chemical structure information

SMILES:
O=C/C=C/c1cc(OC)c(cc1O)[C@@H]1Oc2c([C@@H]1CO)cc(cc2)OC

InChI:
InChI=1S/C20H20O6/c1-24-13-5-6-18-14(9-13)16(11-22)20(26-18)15-10-17(23)12(4-3-7-21)8-19(15)25-2/h3-10,16,20,22-23H,11H2,1-2H3/b4-3+/t16-,20-/m0/s1

InChIKey:
UYQOLTUJESFUSW-ZLSGJYCMSA-N

DeepSMILES:
O=C/C=C/cccOC))ccc6O)))[C@@H]Occ[C@@H]5CO)))cccc6))OC

Functional groups:
CO, c/C=C/C=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2Cc3ccccc3O2)cc1

Scaffold Graph/Node level:
C1CCC(C2CC3CCCCC3O2)CC1

Scaffold Graph level:
C1CCC(C2CC3CCCCC3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: 2-arylbenzofuran flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Neolignans

NP-Likeness score: 1.601

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Chemical structure download