SCS-C006842

collacyclumine D

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.

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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

233.3 Da

Threshold ≤ 500

ALogP

1.58

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H15NO3

Molecular Weight:

233.2670 Da

SMILES:

CC1=Cc2cc(O)c(C)c(=O)n2C(C)(C)C1=O

InChIKey:

                        GKHFBIOEIDCIQT-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C13H15NO3/c1-7-5-9-6-10(15)8(2)12(17)14(9)13(3,4)11(7)16/h5-6,15H,1-4H3

Calculated Properties

ALogP:

1.583 lipophilicity

TPSA:

59.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.3846 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006842

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

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