SCS-C001552

Agrocuquinone A

Chemical Structure

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Download: SDF SMILES

Source Information

Agrococcus sp. SCSIO 52902 (NA)

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order Micrococcales Family Microbacteriaceae Genus Agrococcus Species NA

South China Sea · -2061m

DOI: 10.3390/md20070431 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

289.3 Da

Threshold ≤ 500

ALogP

1.46

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H11NO4S

Molecular Weight:

289.3120 Da

SMILES:

O=C1C2=C(SCC[C@@H](C(=O)O)N2)C(=O)c2ccccc21

InChIKey:

                        SIXFKVLKOSOUKA-VIFPVBQESA-N
                        
                    

InChI:

InChI=1S/C14H11NO4S/c16-11-7-3-1-2-4-8(7)12(17)13-10(11)15-9(14(18)19)5-6-20-13/h1-4,9,15H,5-6H2,(H,18,19)/t9-/m0/s1

Calculated Properties

ALogP:

1.457 lipophilicity

TPSA:

83.47 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.2143 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001552

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

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
Antitumor	—	HL-60 cell line	Weak cytotoxicity against HL-60 cell line; No antibacterial activity	10.3390/md20070431 Marine Drugs

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