SCS-C006956

Phakine D

Pathway: Alkaloids

Chemical Structure

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Source Information

Phakellia fusca (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Axinellida Family Axinellidae Genus Phakellia Species Phakellia fusca

South China Sea

DOI: 10.1016/j.phytochem.2024.114250 · Phytochemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

329.2 Da

Threshold ≤ 500

ALogP

2.34

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H17BrN2O3

Molecular Weight:

329.1940 Da

SMILES:

CCCCOC(=O)C1CCNC(=O)c2[nH]c(Br)cc21

InChIKey:

                        MIOAIDLGAUOAJG-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C13H17BrN2O3/c1-2-3-6-19-13(18)8-4-5-15-12(17)11-9(8)7-10(14)16-11/h7-8,16H,2-6H2,1H3,(H,15,17)

Calculated Properties

ALogP:

2.338 lipophilicity

TPSA:

71.19 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.5385 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006956

NPClassifier Pathway:

Alkaloids

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

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
Anti-inflammatory	—	IL-6	— Structured numeric value is not available in this record; see the primary reference.	10.1016/j.phytochem.2024.114250 Phytochemistry

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