SCS-C002332

Caffeidine

Pathway: Alkaloids Superclass: Histidine alkaloids Class: Imidazole alkaloids

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

coral (coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order NA Family NA Genus NA Species NA

South China Sea · -10m

DOI: 10.13400/j.cnki.cjmd.1994.01.007 · Chinese Journal of Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

168.2 Da

Threshold ≤ 500

ALogP

-0.18

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C7H12N4O

Molecular Weight:

168.2000 Da

SMILES:

CNC(=O)c1c(NC)ncn1C

InChIKey:

                        FNYXJOYPHLKLRW-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C7H12N4O/c1-8-6-5(7(12)9-2)11(3)4-10-6/h4,8H,1-3H3,(H,9,12)

Calculated Properties

ALogP:

-0.179 lipophilicity

TPSA:

58.95 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.4286 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002332

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Histidine alkaloids

NPClassifier Class:

Imidazole alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Antitumor	inhibition	tumor cells smooth muscle	inhibition on EAC cells	10.13400/j.cnki.cjmd.1994.01.007 Chinese Journal of Marine Drugs

Back to Compounds