SCS-C002447
1,3-tetradecanoic acid glycerol diester
Pathway: Fatty acids
Superclass: Glycerolipids
Class: Triacylglycerols
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
512.5 Da
Threshold ≤ 500
ALogP
8.84
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C31H60O5
Molecular Weight:
512.4500 Da
SMILES:
CCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCC
InChIKey:
JADYBWICRJWGBW-UHFFFAOYSA-N
InChI:
InChI=1S/C31H60O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(33)35-27-29(32)28-36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32H,3-28H2,1-2H3
Calculated Properties
ALogP:
8.836 lipophilicity
TPSA:
72.83 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
28
Ring Count:
0
(0 aromatic)
Chiral Centers:
0
Fsp³:
0.9355 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002447
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Glycerolipids
NPClassifier Class:
Triacylglycerols
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 | — |