SCS-C006387
sinuhirtone B
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Xeniaphyllane 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 hirta
(Sinularia brevicaulis)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
Sinularia hirta
South China Sea
· ?15 m to ?20 m
DOI:
10.3390/md20040272
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
302.4 Da
Threshold ≤ 500
ALogP
3.63
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C19H26O3
Molecular Weight:
302.4140 Da
SMILES:
C=C1CC[C@@H]2O[C@@]2(C)CC[C@H]2[C@H]1C[C@]2(C)C(=O)/C=C/C(C)=O
InChIKey:
JGJMCEOIXGRJRT-ZJRBBJKXSA-N
InChI:
InChI=1S/C19H26O3/c1-12-5-8-17-19(4,22-17)10-9-15-14(12)11-18(15,3)16(21)7-6-13(2)20/h6-7,14-15,17H,1,5,8-11H2,2-4H3/b7-6+/t14-,15-,17-,18-,19-/m0/s1
Calculated Properties
ALogP:
3.631 lipophilicity
TPSA:
46.67 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
3
Rotatable Bonds:
3
Ring Count:
3
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.6842 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006387
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Xeniaphyllane 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 |
|---|---|---|---|---|
| Antitumor | — | cancer cells | new compounds 2–4, 7, and 8 were evaluated for in vitro cytotoxicity against four cancer cell lines... while showing no obvious cytotoxicity | 10.3390/md20040272 Marine Drugs |