SCS-C003691

antipathine A ?

Pathway: Alkaloids Superclass: Tryptophan alkaloids Class: Carbazole alkaloids

Chemical Structure

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Source Information

Antipathes dichotoma (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Antipatharia Family Antipathidae Genus Antipathes Species Antipathes dichotoma

Sanya

DOI: 10.1248/cpb.57.87 · Chemical and Pharmaceutical Bulletin

Drug-likeness (Lipinski Ro5)

Molecular Weight

279.3 Da

Threshold ≤ 500

ALogP

2.96

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H13N3O2

Molecular Weight:

279.2990 Da

SMILES:

CN1C(=O)c2cc(cc3c2[nH]c2ccccc23)N(C)C1=O

InChIKey:

                        WHTOFONWMZNMOR-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C16H13N3O2/c1-18-9-7-11-10-5-3-4-6-13(10)17-14(11)12(8-9)15(20)19(2)16(18)21/h3-8,17H,1-2H3

Calculated Properties

ALogP:

2.963 lipophilicity

TPSA:

56.41 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (3 aromatic)

Chiral Centers:

Fsp³:

0.1250 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003691

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Tryptophan alkaloids

NPClassifier Class:

Carbazole alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD19305

Biological Activity Data

No bioactivity data available for this compound.

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