Summary

IMPPAT Phytochemical identifier: IMPHY005869

Phytochemical name: Helipyrone

Synonymous chemical names:
helipyrone

External chemical identifiers:
CID:54709865, ChEMBL:CHEMBL225422, ChEBI:175087, ZINC:ZINC000015268745, SureChEMBL:SCHEMBL16416503

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Chemical structure information

SMILES:
CCc1oc(=O)c(c(c1C)O)Cc1c(=O)oc(c(c1O)C)CC

InChI:
InChI=1S/C17H20O6/c1-5-12-8(3)14(18)10(16(20)22-12)7-11-15(19)9(4)13(6-2)23-17(11)21/h18-19H,5-7H2,1-4H3

InChIKey:
BYRZLWJKTOLLBX-UHFFFAOYSA-N

DeepSMILES:
CCcoc=O)ccc6C))O))Ccc=O)occc6O))C))CC

Functional groups:
c=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1occcc1Cc1cccoc1=O

Scaffold Graph/Node level:
OC1OCCCC1CC1CCCOC1O

Scaffold Graph level:
CC1CCCCC1CC1CCCCC1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyrans

ClassyFire Subclass: Pyranones and derivatives

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Cyclic polyketides

NP Classifier Class: 2-pyrone derivatives

NP-Likeness score: 0.804

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Chemical structure download