SCS-C001918

dysidaminone N

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

Chemical Structure

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Source Information

Dactylospongia sp. (marine sponge)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Dictyoceratida Family Thorectidae Genus Dactylospongia Species NA

Xisha Islands

DOI: 10.1039/c8ob01580e · Organic & Biomolecular Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

431.6 Da

Threshold ≤ 500

ALogP

5.97

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C29H37NO2

Molecular Weight:

431.6200 Da

SMILES:

C=C1CCC[C@H]2[C@](C)(CC3=CC(=O)C=C(NCCc4ccccc4)C3=O)[C@@H](C)CC[C@]12C

InChIKey:

                        SOYXGXBOGZLDLL-DNMPZBGBSA-N
                        
                    

InChI:

InChI=1S/C29H37NO2/c1-20-9-8-12-26-28(20,3)15-13-21(2)29(26,4)19-23-17-24(31)18-25(27(23)32)30-16-14-22-10-6-5-7-11-22/h5-7,10-11,17-18,21,26,30H,1,8-9,12-16,19H2,2-4H3/t21-,26+,28+,29+/m0/s1

Calculated Properties

ALogP:

5.970 lipophilicity

TPSA:

46.17 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (1 aromatic)

Chiral Centers:

Fsp³:

0.5172 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001918

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
Anti-inflammatory	IC50	IL-6,IL-1β,IL-8,PGE2	5.1–9.2 μM	10.1039/c8ob01580e Organic & Biomolecular Chemistry

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