SCS-C006840

collacyclumine B

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

Colletotrichum salsolae SCSIO 41021 (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Glomerellales Family Glomerellaceae Genus Colletotrichum Species Colletotrichum salsolae

South China Sea · N22°44′19.82″, E114°31′58.18″

DOI: 10.1016/j.phytochem.2019.112237 · Phytochemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

284.4 Da

Threshold ≤ 500

ALogP

0.73

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H24N2O4

Molecular Weight:

284.3560 Da

SMILES:

CC(=O)CC(C)(C)NC(=O)C(=O)NC(C)(C)CC(C)=O

InChIKey:

                        YLSPVSWMAHXPCB-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C14H24N2O4/c1-9(17)7-13(3,4)15-11(19)12(20)16-14(5,6)8-10(2)18/h7-8H2,1-6H3,(H,15,19)(H,16,20)

Calculated Properties

ALogP:

0.734 lipophilicity

TPSA:

92.34 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.7143 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006840

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

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	—	K562; A549; MCF-7; BGC823; HL60; HeLa; MOLT-4 human tumor cell lines	The cytotoxicities of 1–5 were evaluated against a panel of ten human tumor cell lines... The results indicated that none of compounds exhibited cytotoxicity.	10.1016/j.phytochem.2019.112237 Phytochemistry

Back to Compounds