SCS-C000720

Pseudoceranoid B

Pathway: Terpenoids Superclass: Diterpenoids Class: Colensane and Clerodane diterpenoids

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

332.5 Da

Threshold ≤ 500

ALogP

4.27

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H32O3

Molecular Weight:

332.4800 Da

SMILES:

COC1=CC(=O)[C@@H](C[C@@]2(C)CC[C@]3(C)C(C)=CCC[C@H]3[C@H]2C)[C@H]1O

InChIKey:

                        BUXWWDRFOSCIOE-CBUPTZOBSA-N
                        
                    

InChI:

InChI=1S/C21H32O3/c1-13-7-6-8-16-14(2)20(3,9-10-21(13,16)4)12-15-17(22)11-18(24-5)19(15)23/h7,11,14-16,19,23H,6,8-10,12H2,1-5H3/t14-,15-,16+,19-,20-,21-/m1/s1

Calculated Properties

ALogP:

4.265 lipophilicity

TPSA:

46.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.7619 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000720

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Colensane and Clerodane 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
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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