SCS-C008415
3-indoleacetic acid glyceride
Pathway: Alkaloids
Superclass: Tryptophan alkaloids
Class: Simple indole alkaloids
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
Dermacoccus sp. X4
(rare actinobacterium)
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Micrococcales
Family
Dermacoccaceae
Genus
Dermacoccus
Species
Dermacoccus sp.
South China Sea
· 10 m
DOI:
10.13345/j.cjb.150391
· PubMed
Drug-likeness (Lipinski Ro5)
Molecular Weight
149.1 Da
Threshold ≤ 500
ALogP
2.02
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:
C8H7NO2
Molecular Weight:
149.1490 Da
SMILES:
OOc1c[nH]c2ccccc12
InChIKey:
RZPAOYIRMBTKJE-UHFFFAOYSA-N
InChI:
InChI=1S/C8H7NO2/c10-11-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H
Calculated Properties
ALogP:
2.020 lipophilicity
TPSA:
45.25 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
2
Rotatable Bonds:
1
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.0000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008415
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
No bioactivity data available for this compound.