SCS-C008388

cembranoid 4

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids | Dolabellane 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

320.5 Da

Threshold ≤ 500

ALogP

3.91

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H32O3

Molecular Weight:

320.4730 Da

SMILES:

C=C(C)[C@@H]1C[C@H](O)[C@@]2(C)O[C@@H]2CC/C(C)=C/CC/C(C)=C/[C@@H]1O

InChIKey:

                        IZWHPEBECJHVHF-PPJRQYNWSA-N
                        
                    

InChI:

InChI=1S/C20H32O3/c1-13(2)16-12-18(22)20(5)19(23-20)10-9-14(3)7-6-8-15(4)11-17(16)21/h7,11,16-19,21-22H,1,6,8-10,12H2,2-5H3/b14-7+,15-11+/t16-,17-,18-,19+,20+/m0/s1

Calculated Properties

ALogP:

3.915 lipophilicity

TPSA:

52.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008388

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Cembrane diterpenoids Dolabellane 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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