SCS-C000163
sinudenoid K
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Cembrane 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
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
362.5 Da
Threshold ≤ 500
ALogP
4.49
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C22H34O4
Molecular Weight:
362.5100 Da
SMILES:
CC(=O)O[C@H]1C(C)=CCCC(C)=CCC[C@](C)(O)[C@@H]2C=C(C(C)C)[C@@H]1O2
InChIKey:
UGCMZBDMZUIWSF-CMOCDZPBSA-N
InChI:
InChI=1S/C22H34O4/c1-14(2)18-13-19-22(6,24)12-8-10-15(3)9-7-11-16(4)20(21(18)26-19)25-17(5)23/h10-11,13-14,19-21,24H,7-9,12H2,1-6H3/t19-,20-,21-,22-/m0/s1
Calculated Properties
ALogP:
4.486 lipophilicity
TPSA:
55.76 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
2
Ring Count:
2
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.6818 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000163
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Cembrane diterpenoids
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 |