SCS-C001373

Diacarperoxide H

Pathway: Terpenoids

Chemical Structure

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Source Information

Diacarnus megaspinorhabdosa (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Poecilosclerida Family Podospongiidae Genus Diacarnus Species Diacarnus megaspinorhabdosa

Yongxing Island

DOI: 10.3390/md12084399 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

368.5 Da

Threshold ≤ 500

ALogP

3.58

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H32O6

Molecular Weight:

368.4700 Da

SMILES:

COC(=O)[C@H](C)[C@H]1CC[C@@](C)(/C=C/C(=O)C(C)(C)CCCC(C)=O)OO1

InChIKey:

                        HFYOIPHYKALCPH-SASRMMDFSA-N
                        
                    

InChI:

InChI=1S/C20H32O6/c1-14(21)8-7-11-19(3,4)17(22)10-13-20(5)12-9-16(25-26-20)15(2)18(23)24-6/h10,13,15-16H,7-9,11-12H2,1-6H3/b13-10+/t15-,16-,20+/m1/s1

Calculated Properties

ALogP:

3.576 lipophilicity

TPSA:

78.90 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.7500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001373

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
Antiparasitic	—	Plasmodium falciparum W2	12.9 μM	10.3390/md12084399 Marine Drugs

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