SCS-C006146
N-acetyl-β-oxotryptamine
Pathway: Alkaloids
Superclass: Tryptophan alkaloids
Class: Simple indole 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
Aspergillus sp. SYPUF29
(coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus sp. SYPUF29
South China Sea
DOI:
10.3390/jof10090636
· Journal of Fungi
Drug-likeness (Lipinski Ro5)
Molecular Weight
216.2 Da
Threshold ≤ 500
ALogP
1.49
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:
C12H12N2O2
Molecular Weight:
216.2400 Da
SMILES:
CC(=O)NCC(=O)c1c[nH]c2ccccc12
InChIKey:
QYDMJTFKQVPEHJ-UHFFFAOYSA-N
InChI:
InChI=1S/C12H12N2O2/c1-8(15)13-7-12(16)10-6-14-11-5-3-2-4-9(10)11/h2-6,14H,7H2,1H3,(H,13,15)
Calculated Properties
ALogP:
1.487 lipophilicity
TPSA:
61.96 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
2
Rotatable Bonds:
3
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.1667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006146
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Tryptophan alkaloids
NPClassifier Class:
Simple indole alkaloids
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 | — | NO production | — Structured numeric value is not available in this record; see the primary reference. | 10.3390/jof10090636 Journal of Fungi |