SCS-C002131

Alantrypinone

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

Chemical Structure

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Source Information

Penicillium sp. SCSIO 41035 (soft coral-derived fungus)

Original source name: Penicillium sp. SCSIO41035

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

Zhongsha Islands

DOI: 10.3390/md23100377 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

372.4 Da

Threshold ≤ 500

ALogP

1.58

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H16N4O3

Molecular Weight:

372.4000 Da

SMILES:

CC12NC(=O)C(C[C@]13C(=O)Nc1ccccc13)n1c2nc2ccccc2c1=O

InChIKey:

                        COXWNIZQNAMTQL-UJWQOHNOSA-N
                        
                    

InChI:

InChI=1S/C21H16N4O3/c1-20-18-22-13-8-4-2-6-11(13)17(27)25(18)15(16(26)24-20)10-21(20)12-7-3-5-9-14(12)23-19(21)28/h2-9,15H,10H2,1H3,(H,23,28)(H,24,26)/t15?,20?,21-/m0/s1

Calculated Properties

ALogP:

1.576 lipophilicity

TPSA:

93.09 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

7 (3 aromatic)

Chiral Centers:

Fsp³:

0.2381 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002131

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Anthranilic acid alkaloids

NPClassifier Class:

Quinazoline alkaloids

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
Antiviral	inhibition_percent	Neuraminidase	43.85 ± 1.41 %	10.3390/md23100377 Marine Drugs

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