SCS-C005912

dibromoverongiaquinol

Chemical Structure

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Download: SDF SMILES

Source Information

Aplysina sp. (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Verongiida Family Aplysinidae Genus Aplysina Species NA

South China Sea · 20–38 m · 8°39,9 N, 111°41,6 E

DOI: 10.1177/1934578x1000500307 · Natural Product Communications

Drug-likeness (Lipinski Ro5)

Molecular Weight

327.0 Da

Threshold ≤ 500

ALogP

1.14

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C8H9Br2NO3

Molecular Weight:

326.9720 Da

SMILES:

NOCCC1(O)C=C(Br)C(=O)C(Br)=C1

InChIKey:

                        IUXLEUSEKCFUIQ-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C8H9Br2NO3/c9-5-3-8(13,1-2-14-11)4-6(10)7(5)12/h3-4,13H,1-2,11H2

Calculated Properties

ALogP:

1.138 lipophilicity

TPSA:

72.55 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.3750 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005912

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
Antibacterial	—	bacterial pathogens	The crude ethanol extract of Aplysina sp. possessed antibacterial and antifungal activities.	10.1177/1934578x1000500307 Natural Product Communications

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