SCS-C004598

phochrodine A

Chemical Structure

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Source Information

Phomopsis sp. (fungus)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Diaporthales Family Diaporthaceae Genus Phomopsis Species NA

South China Sea

DOI: 10.1016/j.fitote.2017.10.013 · Fitoterapia

Drug-likeness (Lipinski Ro5)

Molecular Weight

257.2 Da

Threshold ≤ 500

ALogP

2.35

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H11NO4

Molecular Weight:

257.2450 Da

SMILES:

Cc1ccc2c(n1)-c1c(cc(O)cc1C(=O)O)OC2

InChIKey:

                        WNAGJVOBKCGVEO-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C14H11NO4/c1-7-2-3-8-6-19-11-5-9(16)4-10(14(17)18)12(11)13(8)15-7/h2-5,16H,6H2,1H3,(H,17,18)

Calculated Properties

ALogP:

2.353 lipophilicity

TPSA:

79.65 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.1429 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004598

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30942

Biological Activity Data

No bioactivity data available for this compound.

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