SCS-C005894

marinamide

Pathway: Alkaloids

Chemical Structure

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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

254.2 Da

Threshold ≤ 500

ALogP

2.22

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H10N2O3

Molecular Weight:

254.2450 Da

SMILES:

O=C(O)c1[nH]c(=O)c2ccccc2c1-c1ccc[nH]1

InChIKey:

                        CABKSDQUBIFBSE-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C14H10N2O3/c17-13-9-5-2-1-4-8(9)11(10-6-3-7-15-10)12(16-13)14(18)19/h1-7,15H,(H,16,17)(H,18,19)

Calculated Properties

ALogP:

2.221 lipophilicity

TPSA:

85.95 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (3 aromatic)

Chiral Centers:

Fsp³:

0.0000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005894

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

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Enzyme inhibition	IC50	protein tyrosine phosphatase 1B (PTP1B)	23.3 μg/mL	10.1177/1934578x1300800808 Natural Product Communications

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