SCS-C000098

(+)-2,3,6-epihurghaperoxide

Pathway: Terpenoids Superclass: Sesterterpenoids Class: Norsesterterpenoids

Chemical Structure

Structure of (+)-2,3,6-epihurghaperoxide

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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.

Download: SDF SMILES

Source Information

Diacarnus megaspinorhabdosa (NA)

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

Xisha Islands

DOI: 10.3390/ijms19051382 · International Journal of Molecular Sciences

Drug-likeness (Lipinski Ro5)

Molecular Weight

422.6 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:

C25H42O5

Molecular Weight:

422.6060 Da

SMILES:

C=C1CCCC(C)(C)C1(O)CC/C(C)=C/CC[C@@]1(C)CC[C@H]([C@H](C)C(=O)OC)OO1

InChIKey:

                        RZBOFZRCMWQHOO-ADOAIBIASA-N
                        
                    

InChI:

InChI=1S/C25H42O5/c1-18(12-17-25(27)19(2)11-9-14-23(25,4)5)10-8-15-24(6)16-13-21(29-30-24)20(3)22(26)28-7/h10,20-21,27H,2,8-9,11-17H2,1,3-7H3/b18-10+/t20-,21+,24-,25?/m0/s1

Calculated Properties

ALogP:

5.669 lipophilicity

TPSA:

64.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000098

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesterterpenoids

NPClassifier Class:

Norsesterterpenoids

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	IC50	Plasmodium falciparum W2 clone	1.6 μM	10.3390/ijms19051382 International Journal of Molecular Sciences

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