SCS-C007570

(1R,2E,6R,8S,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.0^{6,8}]octadeca-2,11,15-triene

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

$Structure of (1R,2E,6R,8S,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.0^{6,8}]octadeca-2,11,15-triene$

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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

302.5 Da

Threshold ≤ 500

ALogP

5.11

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C20H30O2

Molecular Weight:

302.4580 Da

SMILES:

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

InChIKey:

                        OQGXDKRHMBRZCS-PWFXJFPMSA-N
                        
                    

InChI:

InChI=1S/C20H30O2/c1-14-6-5-11-20(4)19(22-20)10-8-15(2)12-18-17(9-7-14)16(3)13-21-18/h6,12,18-19H,5,7-11,13H2,1-4H3/b14-6+,15-12+/t18-,19-,20+/m1/s1

Calculated Properties

ALogP:

5.106 lipophilicity

TPSA:

21.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.7000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007570

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, Pseudomonas aeruginosa	32.0 μg/mL	10.1002/cbdv.202200966 Chemistry & Biodiversity

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