Hypoxyloamide

Details

• Internal ID: 32cb9ae5-c61b-497b-b5bf-63b924c0191e
• Taxonomy: Phenylpropanoids and polyketides > 3,4-dihydrocoumarins
• IUPAC Name: 6-hydroxy-4-(1-hydroxyethyl)-2-oxo-3H-chromene-4-carboxamide
• SMILES (Canonical): CC(C1(CC(=O)OC2=C1C=C(C=C2)O)C(=O)N)O
• SMILES (Isomeric): CC(C1(CC(=O)OC2=C1C=C(C=C2)O)C(=O)N)O
• InChI: InChI=1S/C12H13NO5/c1-6(14)12(11(13)17)5-10(16)18-9-3-2-7(15)4-8(9)12/h2-4,6,14-15H,5H2,1H3,(H2,13,17)
• InChI Key: UZXZFJSPNHURKP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₃NO₅
• Molecular Weight: 251.23 g/mol
• Exact Mass: 251.07937252 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): -0.19
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• 6-hydroxy-4-(1-hydroxyethyl)-2-oxo-3H-chromene-4-carboxamide
• RefChem:147489
• 6-Hydroxy-4-(1-hydroxyethyl)-2-oxo-3,4-dihydro-2H-1-benzopyran-4-carboximidate
• CHEBI:204478

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9527	95.27%
Caco-2	-	0.7160	71.60%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4905	49.05%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9011	90.11%
OATP1B3 inhibitior	+	0.9505	95.05%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9114	91.14%
P-glycoprotein inhibitior	-	0.9702	97.02%
P-glycoprotein substrate	-	0.7742	77.42%
CYP3A4 substrate	-	0.5409	54.09%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.7839	78.39%
CYP3A4 inhibition	-	0.9609	96.09%
CYP2C9 inhibition	-	0.9141	91.41%
CYP2C19 inhibition	-	0.9056	90.56%
CYP2D6 inhibition	-	0.9423	94.23%
CYP1A2 inhibition	-	0.6836	68.36%
CYP2C8 inhibition	-	0.8707	87.07%
CYP inhibitory promiscuity	-	0.9643	96.43%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5154	51.54%
Eye corrosion	-	0.9934	99.34%
Eye irritation	-	0.8449	84.49%
Skin irritation	-	0.8088	80.88%
Skin corrosion	-	0.9485	94.85%
Ames mutagenesis	-	0.5454	54.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.8508	85.08%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.8652	86.52%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.4937	49.37%
Acute Oral Toxicity (c)	III	0.6728	67.28%
Estrogen receptor binding	-	0.6836	68.36%
Androgen receptor binding	+	0.6994	69.94%
Thyroid receptor binding	+	0.5286	52.86%
Glucocorticoid receptor binding	+	0.6580	65.80%
Aromatase binding	-	0.6278	62.78%
PPAR gamma	+	0.6219	62.19%
Honey bee toxicity	-	0.9218	92.18%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	-	0.5174	51.74%

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	98.76%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.61%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.15%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.13%	98.95%
CHEMBL4208	P20618	Proteasome component C5	90.64%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.04%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.98%	95.56%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	86.74%	85.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.27%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.65%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.96%	99.23%
CHEMBL2535	P11166	Glucose transporter	81.47%	98.75%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	80.34%	83.10%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.25%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585213
• LOTUS: LTS0230037
• wikiData: Q77386108