SCS-C004676

marinacarboline C

Pathway: Alkaloids Superclass: Tryptophan alkaloids Class: Carboline alkaloids

Chemical Structure

Loading 3D structure...

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

Marinactinospora thermotolerans (NA)

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order Streptosporangiales Family Nocardiopsidaceae Genus Marinactinospora Species Marinactinospora thermotolerans

South China Sea

DOI: 10.1021/np200399t · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

357.4 Da

Threshold ≤ 500

ALogP

3.89

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H19N3O2

Molecular Weight:

357.4130 Da

SMILES:

CC(=O)c1nc(C(=O)NCCc2ccccc2)cc2c1[nH]c1ccccc12

InChIKey:

                        QPUYCBSQXKSFOO-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C22H19N3O2/c1-14(26)20-21-17(16-9-5-6-10-18(16)24-21)13-19(25-20)22(27)23-12-11-15-7-3-2-4-8-15/h2-10,13,24H,11-12H2,1H3,(H,23,27)

Calculated Properties

ALogP:

3.891 lipophilicity

TPSA:

74.85 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (4 aromatic)

Chiral Centers:

Fsp³:

0.1364 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004676

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Tryptophan alkaloids

NPClassifier Class:

Carboline alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD20697

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds