SCS-C004467

marinacarboline D

Pathway: Alkaloids Superclass: Tryptophan alkaloids Class: Carboline alkaloids

Chemical Structure

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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

396.4 Da

Threshold ≤ 500

ALogP

4.37

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C24H20N4O2

Molecular Weight:

396.4500 Da

SMILES:

CC(=O)c1nc(C(=O)NCCc2c[nH]c3ccccc23)cc2c1[nH]c1ccccc12

InChIKey:

                        PCOBOAPRWGQQGA-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C24H20N4O2/c1-14(29)22-23-18(17-7-3-5-9-20(17)27-23)12-21(28-22)24(30)25-11-10-15-13-26-19-8-4-2-6-16(15)19/h2-9,12-13,26-27H,10-11H2,1H3,(H,25,30)

Calculated Properties

ALogP:

4.372 lipophilicity

TPSA:

90.64 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (5 aromatic)

Chiral Centers:

Fsp³:

0.1250 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004467

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: CMNPD20698

Biological Activity Data

No bioactivity data available for this compound.

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