SCS-C002448
pentacosane
Pathway: Fatty acids
Superclass: Fatty acyls
Class: Hydrocarbons
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
352.7 Da
Threshold ≤ 500
ALogP
10.00
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
0
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C25H52
Molecular Weight:
352.7000 Da
SMILES:
CCCCCCCCCCCCCCCCCCCCCCCCC
InChIKey:
YKNWIILGEFFOPE-UHFFFAOYSA-N
InChI:
InChI=1S/C25H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h3-25H2,1-2H3
Calculated Properties
ALogP:
9.998 lipophilicity
TPSA:
0.00 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
0
Rotatable Bonds:
22
Ring Count:
0
(0 aromatic)
Chiral Centers:
0
Fsp³:
1.0000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002448
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Fatty acyls
NPClassifier Class:
Hydrocarbons
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 | — |