SCS-C005470

myoporumine B

Pathway: Alkaloids

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Bontia bontioides (NA)

Kingdom Viridiplantae Phylum Streptophyta Class Magnoliopsida Order Lamiales Family Scrophulariaceae Genus Bontia Species Bontia bontioides

Leizhou Peninsula

DOI: 10.3390/md16110438 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

249.4 Da

Threshold ≤ 500

ALogP

2.77

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H23NO2

Molecular Weight:

249.3540 Da

SMILES:

C/C(=C\C(=O)CC(C)C)CCCC1=CCNC1=O

InChIKey:

                        WRGLCQJGQTYLCE-ZRDIBKRKSA-N
                        
                    

InChI:

InChI=1S/C15H23NO2/c1-11(2)9-14(17)10-12(3)5-4-6-13-7-8-16-15(13)18/h7,10-11H,4-6,8-9H2,1-3H3,(H,16,18)/b12-10+

Calculated Properties

ALogP:

2.774 lipophilicity

TPSA:

46.17 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005470

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: CMNPD31504

Biological Activity Data

No bioactivity data available for this compound.

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