SCS-C002454
5-hydroxy-3,4-dimethyl-5-pentyl-2(5H)-furanone
Pathway: Polyketides
Glycoside
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
Stylophora pistilata
(stony coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Scleractinia
Family
Pocilloporidae
Genus
Stylophora
Species
Stylophora pistillata
Meiji Reef
Marine Drugs, 2020, 39(2), 77-85. DOI: 10.13400/j.cnki.cjmd.2020.02.011.
Drug-likeness (Lipinski Ro5)
Molecular Weight
198.3 Da
Threshold ≤ 500
ALogP
2.15
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C11H18O3
Molecular Weight:
198.2600 Da
SMILES:
CCCCCC1(O)OC(=O)C(C)=C1C
InChIKey:
VJZWZDQDXPADSE-UHFFFAOYSA-N
InChI:
InChI=1S/C11H18O3/c1-4-5-6-7-11(13)9(3)8(2)10(12)14-11/h13H,4-7H2,1-3H3
Calculated Properties
ALogP:
2.148 lipophilicity
TPSA:
46.53 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
4
Ring Count:
1
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.7273 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002454
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
Yes
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 | — | K562; BEL-7402; SGC-7901; A549; Hela | No cytotoxic activity | — |