SCS-C006353

2-methyl-3-pentyl-4-O-methyl-prodiginine

Pathway: Alkaloids Superclass: Proline alkaloids Class: Prodigiosins

Chemical Structure

Structure of 2-methyl-3-pentyl-4-O-methyl-prodiginine

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Hahella chejuensis NBU794 (NA)

Kingdom Pseudomonadati Phylum Pseudomonadota Class Gammaproteobacteria Order Oceanospirillales Family Hahellaceae Genus Hahella Species Hahella chejuensis

South China Sea

DOI: 10.3390/md20040269 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

353.5 Da

Threshold ≤ 500

ALogP

4.77

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H27N3O2

Molecular Weight:

353.4660 Da

SMILES:

CCCCCc1c(C)[nH]c(C=C2N=C(c3ccc[nH]3)C=C2OC)c1OC

InChIKey:

                        LNDOHJVSUVYKSJ-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C21H27N3O2/c1-5-6-7-9-15-14(2)23-19(21(15)26-4)12-18-20(25-3)13-17(24-18)16-10-8-11-22-16/h8,10-13,22-23H,5-7,9H2,1-4H3

Calculated Properties

ALogP:

4.767 lipophilicity

TPSA:

62.40 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.3810 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006353

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Proline alkaloids

NPClassifier Class:

Prodigiosins

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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