SCS-C004587

phochrodine D

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

287.3 Da

Threshold ≤ 500

ALogP

2.36

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H13NO5

Molecular Weight:

287.2710 Da

SMILES:

COc1cc(C(=O)O)c2c(c1O)OCc1ccc(C)nc1-2

InChIKey:

                        SQENGMNHWKNGES-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C15H13NO5/c1-7-3-4-8-6-21-14-11(12(8)16-7)9(15(18)19)5-10(20-2)13(14)17/h3-5,17H,6H2,1-2H3,(H,18,19)

Calculated Properties

ALogP:

2.362 lipophilicity

TPSA:

88.88 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.2000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004587

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: CMNPD30945

Biological Activity Data

No bioactivity data available for this compound.

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