Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID011063

Phytochemical name: cylindol A

Synonymous chemical names:
Cylindol A, cylindol a

External chemical identifiers:
CID:CID_10425993, ChEMBL:CHEMBL471083, ChEBI:CHEBI:65709, ZINC:ZINC000014635103

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Chemical structure information

SMILES:
COC(=O)c1ccc(c(c1)Oc1cc(ccc1O)C(=O)OC)O

InChI:
InChI=1S/C16H14O7/c1-21-15(19)9-3-5-11(17)13(7-9)23-14-8-10(16(20)22-2)4-6-12(14)18/h3-8,17-18H,1-2H3

InChIKey:
OEYSNLOOZVNLRA-UHFFFAOYSA-N

DeepSMILES:
COC=O)cccccc6)Occcccc6O))))C=O)OC))))))))O

Functional groups:
cC(=O)OC, cOc, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(Oc2ccccc2)cc1

Scaffold Graph/Node level:
C1CCC(OC2CCCCC2)CC1

Scaffold Graph level:
C1CCC(CC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Diphenylethers

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: 0.218

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Chemical structure download