SCS-C002329
Juncellol
Pathway: Terpenoids
Superclass: Diterpenoids
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Junceella species
(gorgonian coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Scleralcyonacea
Family
Ellisellidae
Genus
Junceella
Species
Junceella species
Hainan Island
· -12m
DOI:
10.13400/j.cnki.cjmd.1994.01.007
· Chinese Journal of Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
274.5 Da
Threshold ≤ 500
ALogP
6.22
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
0
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C20H34
Molecular Weight:
274.4920 Da
SMILES:
CC1=CCCC(C)(CCC2C3CC(C)CCC23C)C1C
InChIKey:
TXSOKPNBLDFTTA-UHFFFAOYSA-N
InChI:
InChI=1S/C20H34/c1-14-8-12-20(5)17(18(20)13-14)9-11-19(4)10-6-7-15(2)16(19)3/h7,14,16-18H,6,8-13H2,1-5H3
Calculated Properties
ALogP:
6.221 lipophilicity
TPSA:
0.00 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
0
Rotatable Bonds:
3
Ring Count:
3
(0 aromatic)
Chiral Centers:
6
Fsp³:
0.9000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002329
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
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 |
|---|---|---|---|---|
| Antifungal | inhibition_percent | fungi | > 90.0 % | 10.13400/j.cnki.cjmd.1994.01.007 Chinese Journal of Marine Drugs |