Summary

IMPPAT Phytochemical identifier: IMPHY005870

Phytochemical name: Pedicellatin

Synonymous chemical names:
pedicellatin

External chemical identifiers:
CID:54712716

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Chemical structure information

SMILES:
OC1=CC(=O)OC(C1)c1ccc(cc1)O

InChI:
InChI=1S/C11H10O4/c12-8-3-1-7(2-4-8)10-5-9(13)6-11(14)15-10/h1-4,6,10,12-13H,5H2

InChIKey:
ZYKCJKCJUYTNHP-UHFFFAOYSA-N

DeepSMILES:
OC=CC=O)OCC6)cccccc6))O

Functional groups:
O=C1C=C(O)CCO1, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC(c2ccccc2)O1

Scaffold Graph/Node level:
OC1CCCC(C2CCCCC2)O1

Scaffold Graph level:
CC1CCCC(C2CCCCC2)C1

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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: Shikimates and Phenylpropanoids

NP Classifier Superclass: Styrylpyrones

NP Classifier Class: Kavalactones and derivatives

NP-Likeness score: 1.465

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Chemical structure download