SCS-C000097

diacarnuperoxide N

Pathway: Terpenoids Superclass: Sesterterpenoids Class: Norsesterterpenoids

Chemical Structure

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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

424.6 Da

Threshold ≤ 500

ALogP

5.75

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C25H44O5

Molecular Weight:

424.6220 Da

SMILES:

COC(=O)[C@@H](C)[C@H]1CC[C@](C)(CC/C=C(\C)CCC2(C)C(C)CCCC2(C)O)OO1

InChIKey:

                        PYRDXCUKHATXIK-ZXTPLGTPSA-N
                        
                    

InChI:

InChI=1S/C25H44O5/c1-18(12-17-24(5)19(2)11-9-15-25(24,6)27)10-8-14-23(4)16-13-21(29-30-23)20(3)22(26)28-7/h10,19-21,27H,8-9,11-17H2,1-7H3/b18-10+/t19?,20-,21+,23-,24?,25?/m0/s1

Calculated Properties

ALogP:

5.749 lipophilicity

TPSA:

64.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8800 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000097

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	3.0 μM	10.3390/ijms19051382 International Journal of Molecular Sciences

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