Summary

IMPPAT Phytochemical identifier: IMPHY003318

Phytochemical name: Graveolone

Synonymous chemical names:
graveolone

External chemical identifiers:
CID:177751, ChEBI:174258

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Chemical structure information

SMILES:
O=c1ccc2c(o1)cc1c(c2)C(=O)CC(O1)(C)C

InChI:
InChI=1S/C14H12O4/c1-14(2)7-10(15)9-5-8-3-4-13(16)17-11(8)6-12(9)18-14/h3-6H,7H2,1-2H3

InChIKey:
WEDGVCZUPFZNDE-UHFFFAOYSA-N

DeepSMILES:
O=ccccco6)cccc6)C=O)CCO6)C)C

Functional groups:
c=O, cC(C)=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCOc2cc3oc(=O)ccc3cc21

Scaffold Graph/Node level:
OC1CCC2CC3C(O)CCOC3CC2O1

Scaffold Graph level:
CC1CCC2CC3C(C)CCCC3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Pyranocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Pyranocoumarins, Simple coumarins

NP-Likeness score: 1.027

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Chemical structure download