SCS-C002452
(R)-2-ethylhexanol
Pathway: Fatty acids
Superclass: Fatty acyls
Class: Fatty alcohols
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
130.2 Da
Threshold ≤ 500
ALogP
2.20
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C8H18O
Molecular Weight:
130.2300 Da
SMILES:
CCCC[C@@H](CC)CO
InChIKey:
YIWUKEYIRIRTPP-MRVPVSSYSA-N
InChI:
InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3/t8-/m1/s1
Calculated Properties
ALogP:
2.195 lipophilicity
TPSA:
20.23 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
1
Rotatable Bonds:
5
Ring Count:
0
(0 aromatic)
Chiral Centers:
1
Fsp³:
1.0000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002452
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Fatty acyls
NPClassifier Class:
Fatty alcohols
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 | — | K562; BEL-7402; SGC-7901; A549; Hela | No cytotoxic activity | — |