SCS-C000100

nuapapuin A

Pathway: Terpenoids Superclass: Diterpenoids Class: Cyclophytane diterpenoids

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

324.5 Da

Threshold ≤ 500

ALogP

4.88

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H32O4

Molecular Weight:

324.4610 Da

SMILES:

CC1=C(CC[C@]2(C)CC[C@H]([C@@H](C)C(=O)O)OO2)C(C)(C)CCC1

InChIKey:

                        BZZGKSYGAMOYCQ-IDHHARJASA-N
                        
                    

InChI:

InChI=1S/C19H32O4/c1-13-7-6-10-18(3,4)15(13)8-11-19(5)12-9-16(22-23-19)14(2)17(20)21/h14,16H,6-12H2,1-5H3,(H,20,21)/t14-,16-,19-/m1/s1

Calculated Properties

ALogP:

4.883 lipophilicity

TPSA:

55.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8421 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000100

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Cyclophytane diterpenoids

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

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