SCS-C006843

agrocybenine

Pathway: Terpenoids Superclass: Monoterpenoids

Chemical Structure

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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

206.3 Da

Threshold ≤ 500

ALogP

1.83

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H18N2O

Molecular Weight:

206.2890 Da

SMILES:

CC1=C2NC(C)(C)CC2=NC(C)(C)C1=O

InChIKey:

                        OTBGQBSPIWKINO-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C12H18N2O/c1-7-9-8(6-11(2,3)14-9)13-12(4,5)10(7)15/h14H,6H2,1-5H3

Calculated Properties

ALogP:

1.835 lipophilicity

TPSA:

41.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006843

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Monoterpenoids

NPClassifier Class:

N/A

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	—	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

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