Summary

IMPPAT Phytochemical identifier: IMPHY004515

Phytochemical name: Zeylanone

Synonymous chemical names:
zeylanone

External chemical identifiers:
CID:5276618, ChEMBL:CHEMBL470457

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Chemical structure information

SMILES:
Oc1cccc2c1C(=O)C1=C(C2=O)CC2C1(C)C(=O)c1c(C2=O)c(O)ccc1

InChI:
InChI=1S/C22H14O6/c1-22-12(19(26)16-10(21(22)28)5-3-7-14(16)24)8-11-17(22)20(27)15-9(18(11)25)4-2-6-13(15)23/h2-7,12,23-24H,8H2,1H3

InChIKey:
XVMQJJJRMHQCGD-UHFFFAOYSA-N

DeepSMILES:
Occcccc6C=O)C=CC6=O))CCC5C)C=O)ccC6=O))cO)ccc6

Functional groups:
CC1=C(C)C(=O)ccC1=O, cC(C)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C2=C(C(=O)c3ccccc31)C1C(=O)c3ccccc3C(=O)C1C2

Scaffold Graph/Node level:
OC1C2CCCCC2C(O)C2C1CC1C(O)C3CCCCC3C(O)C12

Scaffold Graph level:
CC1C2CCCCC2C(C)C2C1CC1C(C)C3CCCCC3C(C)C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Naphthalenes

ClassyFire Subclass: Naphthoquinones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Naphthalenes

NP Classifier Class: Bisnaphthalenes, Naphthoquinones

NP-Likeness score: 1.905

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Chemical structure download