1. Home
  2. Compounds
  3. (1S,3E,7Z,11Z)-4,8,12-trimethyl-1-(propan-2-yl)cyclotetradeca-3,7,11-trien-1-ol

SCS-C007569

(1S,3E,7Z,11Z)-4,8,12-trimethyl-1-(propan-2-yl)cyclotetradeca-3,7,11-trien-1-ol

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids
Back to List

Chemical Structure

Structure of (1S,3E,7Z,11Z)-4,8,12-trimethyl-1-(propan-2-yl)cyclotetradeca-3,7,11-trien-1-ol
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
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
290.5 Da
Threshold ≤ 500
ALogP
5.96
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:
C20H34O
Molecular Weight:
290.4910 Da
SMILES:
C/C1=C/CC/C(C)=C/C[C@](O)(C(C)C)CC/C(C)=C\CC1
InChIKey:
ZVWXZFYWLABNOW-LWASFLGHSA-N
InChI:
InChI=1S/C20H34O/c1-16(2)20(21)14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,16,21H,6-7,9-10,13-15H2,1-5H3/b17-8-,18-12+,19-11-/t20-/m1/s1
Calculated Properties
ALogP:
5.957 lipophilicity
TPSA:
20.23 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
1
Rotatable Bonds:
1
Ring Count:
1 (0 aromatic)
Chiral Centers:
1
Fsp³:
0.7000 fraction sp³ carbon

Database Information

Compound ID:
SCS-C007569
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Cembrane diterpenoids
Glycoside:
No
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
Back to Compounds
Structure enlarged