Summary

IMPPAT Phytochemical identifier: IMPHY013009

Phytochemical name: Saropyrone

Synonymous chemical names:
saropyrone

External chemical identifiers:
CID:10401833

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Chemical structure information

SMILES:
CC1Oc2c(C1(C)C)c(=O)oc(c2)c1ccc(c(c1)O)O

InChI:
InChI=1S/C16H16O5/c1-8-16(2,3)14-13(20-8)7-12(21-15(14)19)9-4-5-10(17)11(18)6-9/h4-8,17-18H,1-3H3

InChIKey:
ONBNNXIPKYXCPC-UHFFFAOYSA-N

DeepSMILES:
CCOccC5C)C))c=O)occ6)cccccc6)O))O

Functional groups:
c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc(-c2ccccc2)cc2c1CCO2

Scaffold Graph/Node level:
OC1OC(C2CCCCC2)CC2OCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenols

ClassyFire Subclass: Benzenediols

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 1.937

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Chemical structure download