SCS-C000579
indolyl-3-acetic acid methyl ester
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
Aspergillus sp.
(coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
NA
South China Sea
DOI:
10.1002/cbdv.202100925
· Chemistry & Biodiversity
Fascaplysinopsis reticulata
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Dictyoceratida
Family
Thorectidae
Genus
Fascaplysinopsis
Species
Fascaplysinopsis reticulata
Xisha Islands
DOI:
10.1038/s41598-019-38696-3
· Scientific Reports
Drug-likeness (Lipinski Ro5)
Molecular Weight
189.2 Da
Threshold ≤ 500
ALogP
1.88
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C11H11NO2
Molecular Weight:
189.2100 Da
SMILES:
COC(=O)Cc1c[nH]c2ccccc12
InChIKey:
KTHADMDGDNYQRX-UHFFFAOYSA-N
InChI:
InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3
Calculated Properties
ALogP:
1.883 lipophilicity
TPSA:
42.09 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
2
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.1818 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000579
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.