SCS-C001189

menazepine A

Pathway: Alkaloids Superclass: Ornithine alkaloids

Chemical Structure

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Source Information

Menella kanisa (gorgonian coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Plexauridae Genus Menella Species Menella kanisa

Beibu Gulf

DOI: 10.1080/14786419.2013.879134 · Natural Product Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

309.3 Da

Threshold ≤ 500

ALogP

-2.06

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H19N3O5

Molecular Weight:

309.3220 Da

SMILES:

CC1=CC(=O)N2C[C@H](O)C[C@H]2C(=O)N2C[C@H](O)C[C@H]2C(=O)N1

InChIKey:

                        KBXGDNGEBNPMEB-ZNSHCXBVSA-N
                        
                    

InChI:

InChI=1S/C14H19N3O5/c1-7-2-12(20)16-5-9(19)4-11(16)14(22)17-6-8(18)3-10(17)13(21)15-7/h2,8-11,18-19H,3-6H2,1H3,(H,15,21)/t8-,9-,10+,11+/m1/s1

Calculated Properties

ALogP:

-2.056 lipophilicity

TPSA:

110.18 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.6429 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001189

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Ornithine alkaloids

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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