SCS-C007566

sarcophynoid B

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Download: SDF SMILES

Source Information

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

378.5 Da

Threshold ≤ 500

ALogP

3.95

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H34O5

Molecular Weight:

378.5090 Da

SMILES:

CC(=O)O[C@@H]1C/C(C)=C/CC[C@@H](C)C[C@@H](O)CC2=C[C@@H](OC2=O)[C@@H]1C(C)C

InChIKey:

                        XLZNVPFRSMBJGB-GXXCLHAFSA-N
                        
                    

InChI:

InChI=1S/C22H34O5/c1-13(2)21-19(26-16(5)23)10-15(4)8-6-7-14(3)9-18(24)11-17-12-20(21)27-22(17)25/h8,12-14,18-21,24H,6-7,9-11H2,1-5H3/b15-8+/t14-,18-,19-,20-,21-/m1/s1

Calculated Properties

ALogP:

3.950 lipophilicity

TPSA:

72.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7273 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007566

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	Staphylococcus aureus, Bacillus subtilis, Pseudomonas aeruginosa	4.0–64.0 μg/mL	10.1002/cbdv.202200966 Chemistry & Biodiversity

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