SCS-C001312

polonimide E

Pathway: Alkaloids Superclass: Anthranilic acid alkaloids Class: Benzodiazepine alkaloids

Chemical Structure

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Source Information

Penicillium sp. SCSIO 41413 (soft coral-derived fungus)

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

Weizhou Island

DOI: 10.3390/md21010027 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

254.3 Da

Threshold ≤ 500

ALogP

2.59

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H14N2O2

Molecular Weight:

254.2800 Da

SMILES:

CN1C(=O)c2ccccc2NC1c1cccc(O)c1

InChIKey:

                        UHBSQTBZNXFZDF-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C15H14N2O2/c1-17-14(10-5-4-6-11(18)9-10)16-13-8-3-2-7-12(13)15(17)19/h2-9,14,16,18H,1H3

Calculated Properties

ALogP:

2.588 lipophilicity

TPSA:

52.57 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.1333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001312

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Anthranilic acid alkaloids

NPClassifier Class:

Benzodiazepine alkaloids

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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