SCS-C001213

Cladosporilactam A

Chemical Structure

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Download: SDF SMILES

Source Information

Cladosporium sp. (gorgonian-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Cladosporiales Family Cladosporiaceae Genus Cladosporium Species NA

Weizhou Island

DOI: 10.3390/md13074171 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

181.2 Da

Threshold ≤ 500

ALogP

1.30

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H15NO2

Molecular Weight:

181.2300 Da

SMILES:

CC1=CC(=O)N2CCC[C@@H]2OCC1

InChIKey:

                        NLLHDNJQCBLYET-JTQLQIEISA-N
                        
                    

InChI:

InChI=1S/C10H15NO2/c1-8-4-6-13-10-3-2-5-11(10)9(12)7-8/h7,10H,2-6H2,1H3/t10-/m0/s1

Calculated Properties

ALogP:

1.302 lipophilicity

TPSA:

29.54 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001213

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	IC50	HeLa cell line	0.8 μM	10.3390/md13074171 Marine Drugs

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