SCS-C001420

5

Pathway: Alkaloids

Chemical Structure

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Source Information

Arenibacter nanhaiticus NH36AT (NA)

Kingdom Pseudomonadati Phylum Bacteroidota Class Flavobacteriia Order Flavobacteriales Family Flavobacteriaceae Genus Arenibacter Species Arenibacter nanhaiticus

South China Sea · -36m · 19.7462°N,111.1032°E

DOI: 10.1038/ja.2013.65 · The Journal of Antibiotics

Drug-likeness (Lipinski Ro5)

Molecular Weight

385.1 Da

Threshold ≤ 500

ALogP

3.62

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C24H19NO4

Molecular Weight:

385.1314 Da

SMILES:

O=C1C(c2ccc(O)cc2)=C(c2ccc(O)cc2)C(=O)N1CCc1ccccc1

InChIKey:

                        SWPXDHGCFCVRKG-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C24H19NO4/c26-19-10-6-17(7-11-19)21-22(18-8-12-20(27)13-9-18)24(29)25(23(21)28)15-14-16-4-2-1-3-5-16/h1-13,26-27H,14-15H2

Calculated Properties

ALogP:

3.620 lipophilicity

TPSA:

77.84 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (3 aromatic)

Chiral Centers:

Fsp³:

0.0833 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001420

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
Antibacterial	—	Staphylococcus aureus,Bacillus subtilis	— Structured numeric value is not available in this record; see the primary reference.	10.1038/ja.2013.65 The Journal of Antibiotics
Antibacterial	—	Staphylococcus aureus,Bacillus subtilis	0.25 mg/mL	10.1038/ja.2013.65 The Journal of Antibiotics

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