SCS-C007123

subergorgine C

Pathway: Terpenoids Superclass: Pseudoalkaloids

Chemical Structure

Loading 3D structure...

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

Subergorgia suberosa (gorgonian)

Original source name: Subergorgia suberosa (S. suberosa)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Subergorgiidae Genus Subergorgia Species Subergorgia suberosa

South China Sea · 12 m

DOI: 10.1016/j.bioorg.2022.106040 · Bioorganic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

370.5 Da

Threshold ≤ 500

ALogP

2.08

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H26N4O3

Molecular Weight:

370.4530 Da

SMILES:

C[C@@H]1CC[C@@H]2[C@H]3CC(=O)[C@@H](Cn4cnc5[nH]c(=O)[nH]c(=O)c54)[C@]13CC2(C)C

InChIKey:

                        NZPWSIFPMJSKPA-GASBAMAWSA-N
                        
                    

InChI:

InChI=1S/C20H26N4O3/c1-10-4-5-11-12-6-14(25)13(20(10,12)8-19(11,2)3)7-24-9-21-16-15(24)17(26)23-18(27)22-16/h9-13H,4-8H2,1-3H3,(H2,22,23,26,27)/t10-,11-,12-,13-,20-/m1/s1

Calculated Properties

ALogP:

2.080 lipophilicity

TPSA:

100.61 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (2 aromatic)

Chiral Centers:

Fsp³:

0.7000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007123

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Pseudoalkaloids

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.

Back to Compounds