SCS-C004117
axinelline A
Pathway: Alkaloids
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Axinella sp.
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Axinellida
Family
Axinellidae
Genus
Axinella
Species
NA
Xisha Islands
DOI:
10.1007/s10600-017-1980-9
· Chemistry of Natural Compounds
Phakellia fusca
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Axinellida
Family
Axinellidae
Genus
Phakellia
Species
Phakellia fusca
South China Sea
DOI:
10.1016/j.phytochem.2024.114250
· Phytochemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
180.2 Da
Threshold ≤ 500
ALogP
0.84
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C9H12N2O2
Molecular Weight:
180.2070 Da
SMILES:
COC1CCNC(=O)c2[nH]ccc21
InChIKey:
TYNSUAUKOPSTEO-UHFFFAOYSA-N
InChI:
InChI=1S/C9H12N2O2/c1-13-7-3-5-11-9(12)8-6(7)2-4-10-8/h2,4,7,10H,3,5H2,1H3,(H,11,12)
Calculated Properties
ALogP:
0.836 lipophilicity
TPSA:
54.12 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
2
Rotatable Bonds:
1
Ring Count:
2
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.4444 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004117
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
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 |
|---|---|---|---|---|
| Anti-inflammatory | — | IL-6 | — Structured numeric value is not available in this record; see the primary reference. | 10.1016/j.phytochem.2024.114250 Phytochemistry |