SCS-C000748

Sclerotioloid A

Pathway: Alkaloids | Amino acids and Peptides

Chemical Structure

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Source Information

Aspergillus sclerotiorum (soft coral-derived fungus)

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

South China Sea

DOI: 10.3390/md21040219 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

240.3 Da

Threshold ≤ 500

ALogP

0.62

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H12N2O2

Molecular Weight:

240.2620 Da

SMILES:

C#CCN1C(=O)CNC(=O)/C1=C/c1ccccc1

InChIKey:

                        BITAONMIADEQNI-XFXZXTDPSA-N
                        
                    

InChI:

InChI=1S/C14H12N2O2/c1-2-8-16-12(14(18)15-10-13(16)17)9-11-6-4-3-5-7-11/h1,3-7,9H,8,10H2,(H,15,18)/b12-9-

Calculated Properties

ALogP:

0.619 lipophilicity

TPSA:

49.41 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.1429 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000748

NPClassifier Pathway:

Alkaloids Amino acids and Peptides

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.

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