SCS-C004788

orb3141947

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

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Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

unidentified fungus (NA)

Kingdom Fungi Phylum NA Class NA Order NA Family NA Genus NA Species NA

South China Sea

DOI: 10.1039/b805113p · Natural Product Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight

236.3 Da

Threshold ≤ 500

ALogP

2.52

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H16O4

Molecular Weight:

236.2670 Da

SMILES:

COC(=O)c1ccc(O)c(OCC=C(C)C)c1

InChIKey:

                        WCSWEIGUCUJIQI-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C13H16O4/c1-9(2)6-7-17-12-8-10(13(15)16-3)4-5-11(12)14/h4-6,8,14H,7H2,1-3H3

Calculated Properties

ALogP:

2.524 lipophilicity

TPSA:

55.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.3077 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004788

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Phenolic acids (C6-C1)

NPClassifier Class:

Shikimic acids and derivatives Simple phenolic acids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD16661

Biological Activity Data

No bioactivity data available for this compound.

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