SCS-C008389

cembranoid 5

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Source Information

Sarcophyton ehrenbergi (soft coral)

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

South China Sea · approximately 10 m

DOI: 10.1021/acs.jnatprod.6c00463 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

304.5 Da

Threshold ≤ 500

ALogP

4.70

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H32O2

Molecular Weight:

304.4740 Da

SMILES:

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

InChIKey:

                        MSTLZWXRMHHQTL-HGUBMBEWSA-N
                        
                    

InChI:

InChI=1S/C20H32O2/c1-14(2)18-13-19(21)17(5)11-7-9-15(3)8-6-10-16(4)12-20(18)22/h8,11-12,18-22H,1,6-7,9-10,13H2,2-5H3/b15-8+,16-12+,17-11+/t18-,19+,20-/m1/s1

Calculated Properties

ALogP:

4.704 lipophilicity

TPSA:

40.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008389

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	growth inhibition	six pathogenic bacterial strains	— Structured numeric value is not available in this record; see the primary reference.	10.1021/acs.jnatprod.6c00463 Journal of Natural Products

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