SCS-C006065

saponaroxin A

Pathway: Terpenoids

Chemical Structure

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Download: SDF SMILES

Source Information

Arthrinium sp. SCSIO 41221 (sponge-derived fungus)

Original source name: Arthrinium sp. SCSIO41221

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Amphisphaeriales Family Apiosporaceae Genus Arthrinium Species NA

Offshore Hainan Island · 18°13'50.2"N, 109°37'15.8"E

DOI: 10.3390/molecules28217246 · Molecules

Drug-likeness (Lipinski Ro5)

Molecular Weight

384.6 Da

Threshold ≤ 500

ALogP

5.67

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C25H36O3

Molecular Weight:

384.5600 Da

SMILES:

C/C1=C\C[C@]2(C)C(=O)C3=C([C@H](C)CO3)[C@H]2C/C=C(\C)[C@@H](O)CC/C(C)=C/CC1

InChIKey:

                        CJJJHTLMMJCBIR-IXRUDUFRSA-N
                        
                    

InChI:

InChI=1S/C25H36O3/c1-16-7-6-8-17(2)13-14-25(5)20(11-10-18(3)21(26)12-9-16)22-19(4)15-28-23(22)24(25)27/h7,10,13,19-21,26H,6,8-9,11-12,14-15H2,1-5H3/b16-7+,17-13+,18-10+/t19-,20-,21+,25+/m1/s1

Calculated Properties

ALogP:

5.666 lipophilicity

TPSA:

46.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.6400 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006065

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

N/A

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	—	human cancer cells MDAMB-231	All of the compounds were evaluated for their cytotoxic activities against the human cancer cells MDAMB-231, C4-2B, MGC803, MDA-MB-468, and A549 using the CCK-8 method, but they exhibited no inhibitory activities at 5 μM.	10.3390/molecules28217246 Molecules

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