SCS-C002576
1-(3-indolyl)-2r,3-dihydroxypropan-1-one
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
Daldinia eschscholtzii
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Xylariales
Family
Hypoxylaceae
Genus
Daldinia
Species
Daldinia eschscholtzii
Haikou
DOI:
10.3390/md12115563
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
205.2 Da
Threshold ≤ 500
ALogP
0.70
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C11H11NO3
Molecular Weight:
205.2130 Da
SMILES:
O=C(c1c[nH]c2ccccc12)[C@H](O)CO
InChIKey:
YGCMIDOKJLDHEZ-SNVBAGLBSA-N
InChI:
InChI=1S/C11H11NO3/c13-6-10(14)11(15)8-5-12-9-4-2-1-3-7(8)9/h1-5,10,12-14H,6H2/t10-/m1/s1
Calculated Properties
ALogP:
0.704 lipophilicity
TPSA:
73.32 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
3
Rotatable Bonds:
3
Ring Count:
2
(2 aromatic)
Chiral Centers:
1
Fsp³:
0.1818 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002576
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.