SCS-C004923
5-(2′-hydroxypropyl)pyridin-3-ol
Pathway: Alkaloids
Superclass: Nicotinic acid alkaloids
Class: Pyridine 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
unidentified order Xylariales
(NA)
Original source name: Unknown sp. SCSGAF0086|unidentified species of Order Xylariales
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Xylariales
Family
NA
Genus
NA
Species
NA
South China Sea
DOI:
10.1177/1934578x1400900407
· Natural Product Communications
Unknown sp. SCSGAF 0086
(NA)
Original source name: Unknown sp. SCSGAF0086|unidentified species of Order Xylariales
South China Sea
DOI:
10.1177/1934578x1400900407
· Natural Product Communications
Drug-likeness (Lipinski Ro5)
Molecular Weight
153.2 Da
Threshold ≤ 500
ALogP
0.71
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C8H11NO2
Molecular Weight:
153.1810 Da
SMILES:
CC(O)Cc1cncc(O)c1
InChIKey:
OERQCGYCBQOANZ-UHFFFAOYSA-N
InChI:
InChI=1S/C8H11NO2/c1-6(10)2-7-3-8(11)5-9-4-7/h3-6,10-11H,2H2,1H3
Calculated Properties
ALogP:
0.711 lipophilicity
TPSA:
53.35 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
2
Ring Count:
1
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.3750 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004923
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Nicotinic acid alkaloids
NPClassifier Class:
Pyridine alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.