SCS-C005893

dehydrated-marinamide

Pathway: Alkaloids

Chemical Structure

Loading 3D structure...

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

Aspergillus sp. SCSGAF 0093 (coral-derived fungus)

Original source name: Aspergillus sp. SCSGAF0093

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Aspergillus Species NA

South China Sea

DOI: 10.1177/1934578x1300800808 · Natural Product Communications

Drug-likeness (Lipinski Ro5)

Molecular Weight

236.2 Da

Threshold ≤ 500

ALogP

2.00

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H8N2O2

Molecular Weight:

236.2300 Da

SMILES:

O=C1c2[nH]c(=O)c3ccccc3c2-c2cccn21

InChIKey:

                        QTPGSDDBDJGFKT-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C14H8N2O2/c17-13-9-5-2-1-4-8(9)11-10-6-3-7-16(10)14(18)12(11)15-13/h1-7H,(H,15,17)

Calculated Properties

ALogP:

1.998 lipophilicity

TPSA:

54.86 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (3 aromatic)

Chiral Centers:

Fsp³:

0.0000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005893

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds