Orelline

Details

• Internal ID: 1055a193-906f-4241-a50b-4327e9ae552b
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Bipyridines and oligopyridines
• IUPAC Name: 3-hydroxy-2-(3-hydroxy-4-oxo-1H-pyridin-2-yl)-1H-pyridin-4-one
• InChI: InChI=1S/C10H8N2O4/c13-5-1-3-11-7(9(5)15)8-10(16)6(14)2-4-12-8/h1-4,15-16H,(H,11,13)(H,12,14)
• InChI Key: KGTLLZFATVDCCC-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₈N₂O₄
• Molecular Weight: 220.18 g/mol
• Exact Mass: 220.04840674 g/mol
• Topological Polar Surface Area (TPSA): 98.70 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): 0.14
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 1

Synonyms

• (2,2'-Bipyridine)-3,3',4,4'-tetrol
• 72016-31-0
• 8Y42PWU933
• UNII-8Y42PWU933
• ORELLANINE II
• DTXSID70222297
• 3,3',4,4'-tetrahydroxy-2,2'-bipyridyl
• Q27271188

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8428	84.28%
Caco-2	-	0.8663	86.63%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.5667	56.67%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9450	94.50%
OATP1B3 inhibitior	+	0.9468	94.68%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8404	84.04%
P-glycoprotein inhibitior	-	0.9540	95.40%
P-glycoprotein substrate	-	0.9834	98.34%
CYP3A4 substrate	-	0.7616	76.16%
CYP2C9 substrate	-	0.6057	60.57%
CYP2D6 substrate	-	0.8456	84.56%
CYP3A4 inhibition	-	0.8655	86.55%
CYP2C9 inhibition	-	0.7726	77.26%
CYP2C19 inhibition	-	0.7370	73.70%
CYP2D6 inhibition	-	0.8601	86.01%
CYP1A2 inhibition	+	0.5870	58.70%
CYP2C8 inhibition	-	0.9731	97.31%
CYP inhibitory promiscuity	-	0.7513	75.13%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.7673	76.73%
Eye corrosion	-	0.9949	99.49%
Eye irritation	+	0.8051	80.51%
Skin irritation	-	0.7908	79.08%
Skin corrosion	-	0.9380	93.80%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8765	87.65%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	+	0.5959	59.59%
skin sensitisation	-	0.8808	88.08%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.6599	65.99%
Acute Oral Toxicity (c)	III	0.5817	58.17%
Estrogen receptor binding	-	0.4929	49.29%
Androgen receptor binding	+	0.5385	53.85%
Thyroid receptor binding	-	0.5215	52.15%
Glucocorticoid receptor binding	+	0.8900	89.00%
Aromatase binding	+	0.8067	80.67%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.9716	97.16%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	-	0.4818	48.18%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.48%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.99%	95.56%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	89.42%	83.10%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.28%	94.45%
CHEMBL2581	P07339	Cathepsin D	88.69%	98.95%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	86.07%	95.64%
CHEMBL1937	Q92769	Histone deacetylase 2	81.99%	94.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 156245
• LOTUS: LTS0034242
• wikiData: Q27271188