SCS-C000727

Pseudoceranoid I

Pathway: Terpenoids

Chemical Structure

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Source Information

Pseudoceratina purpurea (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Verongiida Family Pseudoceratinidae Genus Pseudoceratina Species Pseudoceratina purpurea

Yongle Islands

DOI: 10.1021/acs.jnatprod.3c00877 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

342.5 Da

Threshold ≤ 500

ALogP

4.78

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H30O3

Molecular Weight:

342.4700 Da

SMILES:

COC1=CC(=O)C=C(C[C@]2(C)[C@H](C)CC[C@]3(C)C(C)=CCC[C@@H]23)C1=O

InChIKey:

                        DVKAFVFWYAIMKZ-BDRMCPCVSA-N
                        
                    

InChI:

InChI=1S/C22H30O3/c1-14-7-6-8-19-21(14,3)10-9-15(2)22(19,4)13-16-11-17(23)12-18(25-5)20(16)24/h7,11-12,15,19H,6,8-10,13H2,1-5H3/t15-,19-,21-,22-/m1/s1

Calculated Properties

ALogP:

4.784 lipophilicity

TPSA:

43.37 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.6364 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000727

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	H69AR,K562,MDA-MB-231,ASPC-1,L-02	> 30.0 μM	10.1021/acs.jnatprod.3c00877 Journal of Natural Products

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