SCS-C002450
myristic acid
Pathway: Fatty acids
Superclass: Fatty Acids and Conjugates
Class: Branched fatty acids | Unsaturated fatty acids
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
228.4 Da
Threshold ≤ 500
ALogP
4.77
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:
C14H28O2
Molecular Weight:
228.3700 Da
SMILES:
CCCCCCCCCCCCCC(=O)O
InChIKey:
TUNFSRHWOTWDNC-UHFFFAOYSA-N
InChI:
InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)
Calculated Properties
ALogP:
4.772 lipophilicity
TPSA:
37.30 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
1
Rotatable Bonds:
12
Ring Count:
0
(0 aromatic)
Chiral Centers:
0
Fsp³:
0.9286 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002450
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Fatty Acids and Conjugates
NPClassifier Class:
Branched fatty acids
Unsaturated fatty acids
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 | — |