SCS-C007852

cinerol P

Pathway: Terpenoids

Chemical Structure

Loading 3D structure...

3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

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

371.5 Da

Threshold ≤ 500

ALogP

3.72

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C23H33NO3

Molecular Weight:

371.5210 Da

SMILES:

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

InChIKey:

                        JDPKCGGMNLPUKM-DQOBCGMHSA-N
                        
                    

InChI:

InChI=1S/C23H33NO3/c1-15-6-5-7-20-22(15,3)9-8-16(2)23(20,4)14-17-12-18(26)13-19(21(17)27)24-10-11-25/h6,12-13,16,20,24-25H,5,7-11,14H2,1-4H3/t16-,20+,22+,23+/m0/s1

Calculated Properties

ALogP:

3.719 lipophilicity

TPSA:

66.40 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-C007852

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

Back to Compounds