SCS-C001253

Dysidine

Pathway: Terpenoids Superclass: Diterpenoids Class: Halimane 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: 10.1016/j.phytochem.2024.114220 · Phytochemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

451.6 Da

Threshold ≤ 500

ALogP

3.50

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C23H33NO6S

Molecular Weight:

451.6000 Da

SMILES:

CC1=CCC[C@H]2[C@@H](C)[C@@](C)(CC3=C(O)C(NCCS(=O)(=O)O)=CC(=O)C3=O)CC[C@]12C

InChIKey:

                        JUZCKAMLAZUOHD-CIVZFWGOSA-N
                        
                    

InChI:

InChI=1S/C23H33NO6S/c1-14-6-5-7-17-15(2)22(3,8-9-23(14,17)4)13-16-20(26)18(12-19(25)21(16)27)24-10-11-31(28,29)30/h6,12,15,17,24,26H,5,7-11,13H2,1-4H3,(H,28,29,30)/t15-,17+,22-,23-/m1/s1

Calculated Properties

ALogP:

3.501 lipophilicity

TPSA:

120.77 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.6522 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001253

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Halimane 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
Inactive / negative	—	—	— Structured numeric value is not available in this record; see the primary reference.	10.1016/j.phytochem.2024.114220 Phytochemistry

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