SCS-C007351

kealiinine B

Pathway: Alkaloids Superclass: Tyrosine alkaloids Class: Isoquinoline alkaloids

Chemical Structure

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Download: SDF SMILES

Source Information

Leucetta chagosensis (calcareous marine sponge)

Kingdom Metazoa Phylum Porifera Class Calcarea Order Clathrinida Family Leucettidae Genus Leucetta Species Leucetta chagosensis

South China Sea

DOI: 10.1021/acs.jnatprod.7b01006 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

363.4 Da

Threshold ≤ 500

ALogP

4.00

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H21N3O3

Molecular Weight:

363.4170 Da

SMILES:

COc1ccc(-c2c3cc(OC)c(OC)cc3cc3c2nc(N)n3C)cc1

InChIKey:

                        ADAJQGCVARDFOO-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C21H21N3O3/c1-24-16-9-13-10-17(26-3)18(27-4)11-15(13)19(20(16)23-21(24)22)12-5-7-14(25-2)8-6-12/h5-11H,1-4H3,(H2,22,23)

Calculated Properties

ALogP:

4.002 lipophilicity

TPSA:

71.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (4 aromatic)

Chiral Centers:

Fsp³:

0.1905 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007351

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Tyrosine alkaloids

NPClassifier Class:

Isoquinoline alkaloids

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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