SCS-C001733

Hippospondine B

Pathway: Terpenoids

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.

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Source Information

Hippospongia lachne (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Dictyoceratida Family Spongiidae Genus Hippospongia Species Hippospongia lachne

Xisha Islands

DOI: 10.1016/j.phytochem.2024.114017 · Phytochemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

369.5 Da

Threshold ≤ 500

ALogP

4.62

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C24H35NO2

Molecular Weight:

369.5490 Da

SMILES:

CC(C)=CCCC(C)=CCCC(C)=CCCCc1cc(C(=O)[O-])c[n+](C)c1

InChIKey:

                        SBUWONDWOJYDPL-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C24H35NO2/c1-19(2)10-8-12-21(4)14-9-13-20(3)11-6-7-15-22-16-23(24(26)27)18-25(5)17-22/h10-11,14,16-18H,6-9,12-13,15H2,1-5H3

Calculated Properties

ALogP:

4.617 lipophilicity

TPSA:

44.01 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001733

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	IC50	PC9, MCF-7, A549	> 30.0 μM	10.1016/j.phytochem.2024.114017 Phytochemistry

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