Summary

IMPPAT Phytochemical identifier: IMPHY012336

Phytochemical name: 9-Deoxygoniopypyrone

Synonymous chemical names:
9-deoxygoniopypyrone

External chemical identifiers:
CID:126233, ChEMBL:CHEMBL505003, ZINC:ZINC000006116508, MolPort-039-141-919

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Chemical structure information

SMILES:
O=C1C[C@H]2C[C@@H](O1)[C@@H]([C@@H](O2)c1ccccc1)O

InChI:
InChI=1S/C13H14O4/c14-11-7-9-6-10(17-11)12(15)13(16-9)8-4-2-1-3-5-8/h1-5,9-10,12-13,15H,6-7H2/t9-,10-,12+,13+/m1/s1

InChIKey:
ZPVLUTBGTWEMGV-AAXDQBDMSA-N

DeepSMILES:
O=CC[C@H]C[C@@H]O6)[C@@H][C@@H]O6)cccccc6)))))))O

Functional groups:
CC(=O)OC, CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CC(CC(c3ccccc3)O2)O1

Scaffold Graph/Node level:
OC1CC2CC(CC(C3CCCCC3)O2)O1

Scaffold Graph level:
CC1CC2CC(C1)CC(C1CCCCC1)C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Styrylpyrones

NP Classifier Class: Kavalactones and derivatives

NP-Likeness score: 2.228

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Chemical structure download