SCS-C006061

pestalotiopsis amide

Chemical Structure

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Source Information

Pestalotiopsis heterocornis (sponge)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Amphisphaeriales Family Sporocadaceae Genus Pestalotiopsis Species Pestalotiopsis heterocornis

South China Sea

DOI: 10.3390/md19110585 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

411.6 Da

Threshold ≤ 500

ALogP

3.81

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C23H41NO5

Molecular Weight:

411.5830 Da

SMILES:

CCCCCC[C@@H](O)C(=O)NC(COC(C)=O)[C@H](O)/C=C/CC/C=C(\C)CCC

InChIKey:

                        FGJDOVQBRFIWIT-UAYSCIIUSA-N
                        
                    

InChI:

InChI=1S/C23H41NO5/c1-5-7-8-11-16-22(27)23(28)24-20(17-29-19(4)25)21(26)15-12-9-10-14-18(3)13-6-2/h12,14-15,20-22,26-27H,5-11,13,16-17H2,1-4H3,(H,24,28)/b15-12+,18-14+/t20?,21-,22-/m1/s1

Calculated Properties

ALogP:

3.809 lipophilicity

TPSA:

95.86 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.7391 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006061

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	MTT assay	HeLa; A549; HCT-8; A2780 cell lines	none of them showed obvious cytotoxicities.	10.3390/md19110585 Marine Drugs
Antibacterial	MIC	Staphylococcus aureus	Only compound 12 showed antibacterial activities...	10.3390/md19110585 Marine Drugs
Anti-inflammatory	NO production inhibition	LPS-induced NO production	— Structured numeric value is not available in this record; see the primary reference.	10.3390/md19110585 Marine Drugs

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