SCS-C004090

axinelline B

Pathway: Alkaloids

Chemical Structure

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Source Information

Axinella sp. (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Axinellida Family Axinellidae Genus Axinella Species NA

Xisha Islands

DOI: 10.1007/s10600-017-1980-9 · Chemistry of Natural Compounds

Drug-likeness (Lipinski Ro5)

Molecular Weight

245.1 Da

Threshold ≤ 500

ALogP

0.94

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C8H9BrN2O2

Molecular Weight:

245.0760 Da

SMILES:

O=C1NCCC(O)c2cc(Br)[nH]c21

InChIKey:

                        RJBUUAPHWOFATA-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C8H9BrN2O2/c9-6-3-4-5(12)1-2-10-8(13)7(4)11-6/h3,5,11-12H,1-2H2,(H,10,13)

Calculated Properties

ALogP:

0.944 lipophilicity

TPSA:

65.12 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.3750 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004090

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 CMNPD: CMNPD29445

Biological Activity Data

No bioactivity data available for this compound.

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