SCS-C000706

microechmycin C

Pathway: Alkaloids

Chemical Structure

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Source Information

Micromonospora sp. SCSIO 07395 (NA)

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order Micromonosporales Family Micromonosporaceae Genus Micromonospora Species NA

South China Sea · -96m

DOI: 10.3390/molecules28020821 · Molecules

Drug-likeness (Lipinski Ro5)

Molecular Weight

388.4 Da

Threshold ≤ 500

ALogP

4.49

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C23H20N2O4

Molecular Weight:

388.4100 Da

SMILES:

COc1cccc(-c2nc3c(C(=O)OCCc4ccccc4)cccc3o2)c1N

InChIKey:

                        WHQPGNQXIFXYMA-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C23H20N2O4/c1-27-18-11-5-9-16(20(18)24)22-25-21-17(10-6-12-19(21)29-22)23(26)28-14-13-15-7-3-2-4-8-15/h2-12H,13-14,24H2,1H3

Calculated Properties

ALogP:

4.485 lipophilicity

TPSA:

87.58 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (4 aromatic)

Chiral Centers:

Fsp³:

0.1304 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000706

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

No bioactivity data available for this compound.

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