SCS-C004249

cochphthester A

Pathway: Shikimates and Phenylpropanoids Superclass: Phenolic acids (C6-C1) Class: Simple phenolic acids

Chemical Structure

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Source Information

Curvularia lunata (NA)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family Pleosporaceae Genus Curvularia Species Curvularia lunata

Weizhou Island

DOI: 10.1007/s10126-016-9703-y · Marine Biotechnology

Drug-likeness (Lipinski Ro5)

Molecular Weight

268.3 Da

Threshold ≤ 500

ALogP

0.64

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H16O6

Molecular Weight:

268.2650 Da

SMILES:

COC(=O)c1ccccc1C(=O)OCCOCCO

InChIKey:

                        PDVMOFXGTPILMJ-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C13H16O6/c1-17-12(15)10-4-2-3-5-11(10)13(16)19-9-8-18-7-6-14/h2-5,14H,6-9H2,1H3

Calculated Properties

ALogP:

0.639 lipophilicity

TPSA:

82.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.3846 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004249

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Phenolic acids (C6-C1)

NPClassifier Class:

Simple phenolic acids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD27390

Biological Activity Data

No bioactivity data available for this compound.

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