SCS-C004075
(3R)-3-[3-(2-hydroxyethyl)-1H-indol-2-yl]-3-(1H-indol-3-yl)propane-1,2-diol
Pathway: Alkaloids
Superclass: Tryptophan alkaloids
Class: Simple indole alkaloids
Chemical Structure
![Structure of (3R)-3-[3-(2-hydroxyethyl)-1H-indol-2-yl]-3-(1H-indol-3-yl)propane-1,2-diol](/scsmarinenp/static/images/structures/SCS-C004075.png)
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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
Rubrobacter radiotolerans
(NA)
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Rubrobacteria
Order
Rubrobacterales
Family
Rubrobacteraceae
Genus
Rubrobacter
Species
Rubrobacter radiotolerans
Xisha Islands
DOI:
10.1055/s-0043-100382
· Planta Medica
Drug-likeness (Lipinski Ro5)
Molecular Weight
350.4 Da
Threshold ≤ 500
ALogP
2.67
Threshold ≤ 5
H-Bond Donors
5
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C21H22N2O3
Molecular Weight:
350.4180 Da
SMILES:
OCCc1c([C@@H](c2c[nH]c3ccccc23)C(O)CO)[nH]c2ccccc12
InChIKey:
GTKKLIYNQCXJMH-ANYOKISRSA-N
InChI:
InChI=1S/C21H22N2O3/c24-10-9-15-13-5-2-4-8-18(13)23-21(15)20(19(26)12-25)16-11-22-17-7-3-1-6-14(16)17/h1-8,11,19-20,22-26H,9-10,12H2/t19?,20-/m0/s1
Calculated Properties
ALogP:
2.669 lipophilicity
TPSA:
92.27 Ų polar surface area
H-Bond Donors:
5
H-Bond Acceptors:
3
Rotatable Bonds:
6
Ring Count:
4
(4 aromatic)
Chiral Centers:
2
Fsp³:
0.2381 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004075
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.