SCS-C006650

(+)-chatancin

Pathway: Terpenoids Superclass: Sesquiterpenoids Glycoside

Chemical Structure

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Source Information

Sarcophyton tortuosum (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Alcyoniidae Genus Sarcophyton Species Sarcophyton tortuosum

South China Sea · -20 m

DOI: 10.3390/md22120553 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

348.5 Da

Threshold ≤ 500

ALogP

3.68

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H32O4

Molecular Weight:

348.4830 Da

SMILES:

COC(=O)C1=C[C@]23C[C@@H](C)CC[C@@H]2[C@@]2(C)CC[C@@H](C(C)C)[C@@](O)(O3)[C@@H]12

InChIKey:

                        CWSSNRJGRZWATA-DIGXBJOVSA-N
                        
                    

InChI:

InChI=1S/C21H32O4/c1-12(2)15-8-9-19(4)16-7-6-13(3)10-20(16)11-14(18(22)24-5)17(19)21(15,23)25-20/h11-13,15-17,23H,6-10H2,1-5H3/t13-,15-,16+,17-,19+,20+,21+/m0/s1

Calculated Properties

ALogP:

3.682 lipophilicity

TPSA:

55.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.8571 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006650

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

N/A

Glycoside:

Yes

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
Metabolic / Lipid regulation	cell viability / luciferase reporter assay	PPAR-α, PPAR-β, PPAR-γ, Ac2F cell viability	— Structured numeric value is not available in this record; see the primary reference.	10.3390/md22120553 Marine Drugs

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