SCS-C000158
sinudenoid F
Pathway: Terpenoids
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
Sinularia densa
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
Sinularia densa
Xisha Islands
· 111°58'E, 16°50'N
DOI:
10.3390/md22100442
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
344.4 Da
Threshold ≤ 500
ALogP
3.97
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H24O5
Molecular Weight:
344.4000 Da
SMILES:
COC(=O)c1coc(C[C@@H](C)CCc2c(C)cccc2C(=O)OC)c1
InChIKey:
NGVDFRFXZDMLJO-ZDUSSCGKSA-N
InChI:
InChI=1S/C20H24O5/c1-13(10-16-11-15(12-25-16)19(21)23-3)8-9-17-14(2)6-5-7-18(17)20(22)24-4/h5-7,11-13H,8-10H2,1-4H3/t13-/m0/s1
Calculated Properties
ALogP:
3.973 lipophilicity
TPSA:
65.74 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
5
Rotatable Bonds:
7
Ring Count:
2
(2 aromatic)
Chiral Centers:
1
Fsp³:
0.4000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000158
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
N/A
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 |
|---|---|---|---|---|
| Non-bioactivity property | — | macrophages in CuSO4-treated transgenic fluorescent zebrafish | — Structured numeric value is not available in this record; see the primary reference. | 10.3390/md22100442 Marine Drugs |