SCS-C005479

myoporumine A

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

265.4 Da

Threshold ≤ 500

ALogP

1.99

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H23NO3

Molecular Weight:

265.3530 Da

SMILES:

CC(C)CC(=O)C[C@]1(C)CC[C@@H](C2=CCNC2=O)O1

InChIKey:

                        CBQFPLCXOMPFGB-ZFWWWQNUSA-N
                        
                    

InChI:

InChI=1S/C15H23NO3/c1-10(2)8-11(17)9-15(3)6-4-13(19-15)12-5-7-16-14(12)18/h5,10,13H,4,6-9H2,1-3H3,(H,16,18)/t13-,15-/m0/s1

Calculated Properties

ALogP:

1.986 lipophilicity

TPSA:

55.40 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005479

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: CMNPD31503

Biological Activity Data

No bioactivity data available for this compound.

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