Summary

IMPPAT Phytochemical identifier: IMPHY013399

Phytochemical name: Neodunol

Synonymous chemical names:
neodunol

External chemical identifiers:
CID:44257431, ChEBI:174666

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Chemical structure information

SMILES:
Oc1ccc2c(c1)OC1C2COc2c1cc1ccoc1c2

InChI:
InChI=1S/C17H12O4/c18-10-1-2-11-13-8-20-15-7-14-9(3-4-19-14)5-12(15)17(13)21-16(11)6-10/h1-7,13,17-18H,8H2

InChIKey:
UUDOMPYHVUEXEE-UHFFFAOYSA-N

DeepSMILES:
Occcccc6)OCC5COcc6ccccoc5c9

Functional groups:
cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)OC1c3cc4ccoc4cc3OCC21

Scaffold Graph/Node level:
C1CCC2C(C1)OC1C3CC4CCOC4CC3OCC21

Scaffold Graph level:
C1CC2CC3CCC4C5CCCCC5CC4C3CC2C1

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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: 2.365

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Chemical structure download