SCS-C001046

chartarutine D

Pathway: 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

Stachybotrys chartarum (soft coral-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Stachybotryaceae Genus Stachybotrys Species Stachybotrys chartarum

Beibu Gulf

DOI: 10.1016/j.tet.2014.07.047 · Tetrahedron

Drug-likeness (Lipinski Ro5)

Molecular Weight

448.6 Da

Threshold ≤ 500

ALogP

4.75

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C23H32N2O5S

Molecular Weight:

448.6000 Da

SMILES:

CC(C)=CCCC(C)=CCCC(C)=CCc1c(O)cc2c(c1OS(=O)(=O)O)CN=C2N

InChIKey:

                        ZJFAMUUSIOWHLE-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C23H32N2O5S/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-18-21(26)13-19-20(14-25-23(19)24)22(18)30-31(27,28)29/h7,9,11,13,26H,5-6,8,10,12,14H2,1-4H3,(H2,24,25)(H,27,28,29)

Calculated Properties

ALogP:

4.754 lipophilicity

TPSA:

122.21 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.4348 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001046

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

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds