SCS-C002388

entsarcophine

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Source Information

Lobophytum sp. (soft coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Alcyoniidae Genus Lobophytum Species NA

Xuwen

Journal of Tropical Oceanography, 2024, 43(4), 189-197.

Sarcophyton sp. (soft coral)

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

South China Sea · 10 m

DOI: 10.1002/cbdv.202200966 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

316.0 Da

Threshold ≤ 500

ALogP

4.63

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H28O3

Molecular Weight:

316.0000 Da

SMILES:

CC1=C2CC/C(C)=C/CC[C@@]3(C)O[C@H]3CC/C(C)=C/[C@@H]2OC1=O

InChIKey:

                        CGAKBBMRMLAYMY-LZKPFJJBSA-N
                        
                    

InChI:

InChI=1S/C20H28O3/c1-13-6-5-11-20(4)18(23-20)10-8-14(2)12-17-16(9-7-13)15(3)19(21)22-17/h6,12,17-18H,5,7-11H2,1-4H3/b13-6+,14-12+/t17-,18-,20+/m0/s1

Calculated Properties

ALogP:

4.633 lipophilicity

TPSA:

38.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.6500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002388

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Cembrane 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
Antibacterial	MIC	vancomycin-resistant E. faecalis G7, Photobacterium damselae FP2244	31.6 μg/mL	—
Antibacterial	MIC	Staphylococcus aureus, Bacillus subtilis, Pseudomonas aeruginosa	4.0–64.0 μg/mL	10.1002/cbdv.202200966 Chemistry & Biodiversity

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