SCS-C007849

cinerol M

Pathway: Terpenoids Superclass: Meroterpenoids

Chemical Structure

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Source Information

Dysidea cinerea (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Dictyoceratida Family Dysideidae Genus Dysidea Species Dysidea cinerea

South China Sea · 15 m

DOI: 10.1021/acs.jnatprod.4c01293 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

412.6 Da

Threshold ≤ 500

ALogP

4.20

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C25H36N2O3

Molecular Weight:

412.5740 Da

SMILES:

C[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H](O)[C@@]2(C)O)[C@]1(C)Cc1cc(O)cc2nc3n(c12)CCC3

InChIKey:

                        VKAYUSNKSLXBKV-SXBLTMRQSA-N
                        
                    

InChI:

InChI=1S/C25H36N2O3/c1-15-9-10-24(3)19(7-8-20(29)25(24,4)30)23(15,2)14-16-12-17(28)13-18-22(16)27-11-5-6-21(27)26-18/h12-13,15,19-20,28-30H,5-11,14H2,1-4H3/t15-,19-,20+,23+,24-,25+/m0/s1

Calculated Properties

ALogP:

4.195 lipophilicity

TPSA:

78.51 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (2 aromatic)

Chiral Centers:

Fsp³:

0.7200 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007849

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Meroterpenoids

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
Anti-inflammatory	IC50	TNF-α, IL-6, PGE2	5.0–20.0 μM	10.1021/acs.jnatprod.4c01293 Journal of Natural Products

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