SCS-C000705

microechmycin B

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

358.3 Da

Threshold ≤ 500

ALogP

1.60

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H18N2O6

Molecular Weight:

358.3400 Da

SMILES:

COc1cccc(-c2nc3c(C(=O)OCC(O)CO)cccc3o2)c1N

InChIKey:

                        NRDWKMWNEOKLOW-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C18H18N2O6/c1-24-13-6-2-4-11(15(13)19)17-20-16-12(5-3-7-14(16)26-17)18(23)25-9-10(22)8-21/h2-7,10,21-22H,8-9,19H2,1H3

Calculated Properties

ALogP:

1.596 lipophilicity

TPSA:

128.04 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (3 aromatic)

Chiral Centers:

Fsp³:

0.2222 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000705

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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