Summary

IMPPAT Phytochemical identifier: IMPHY001759

Phytochemical name: Cylindol B

Synonymous chemical names:
cylindol b

External chemical identifiers:
CID:157798

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Chemical structure information

SMILES:
COC(=O)c1cc(ccc1O)Oc1ccc(c(c1)C(=O)OC)O

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

InChIKey:
VSXYXFKPDHKDNT-UHFFFAOYSA-N

DeepSMILES:
COC=O)cccccc6O))))Occcccc6)C=O)OC))))O

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

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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: -0.041

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Chemical structure download