Alcanivorone

Details

• Internal ID: 6cf4f926-9b58-4d5e-90a8-df75a0e15e4e
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: (Z)-3-(5-hydroxy-2-methyl-6-oxopyran-3-yl)-2-methylprop-2-enoic acid
• InChI: InChI=1S/C10H10O5/c1-5(9(12)13)3-7-4-8(11)10(14)15-6(7)2/h3-4,11H,1-2H3,(H,12,13)/b5-3-
• InChI Key: QKBSCLLKTULFMG-HYXAFXHYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀O₅
• Molecular Weight: 210.18 g/mol
• Exact Mass: 210.05282342 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.14
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• (Z)-3-(5-hydroxy-2-methyl-6-oxopyran-3-yl)-2-methylprop-2-enoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9321	93.21%
Caco-2	+	0.5737	57.37%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8018	80.18%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9126	91.26%
OATP1B3 inhibitior	+	0.9609	96.09%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9270	92.70%
P-glycoprotein inhibitior	-	0.9706	97.06%
P-glycoprotein substrate	-	0.9604	96.04%
CYP3A4 substrate	-	0.6008	60.08%
CYP2C9 substrate	-	0.6048	60.48%
CYP2D6 substrate	-	0.9091	90.91%
CYP3A4 inhibition	-	0.9182	91.82%
CYP2C9 inhibition	+	0.6220	62.20%
CYP2C19 inhibition	+	0.6775	67.75%
CYP2D6 inhibition	-	0.8315	83.15%
CYP1A2 inhibition	-	0.7947	79.47%
CYP2C8 inhibition	-	0.9219	92.19%
CYP inhibitory promiscuity	-	0.7009	70.09%
UGT catelyzed	+	0.8362	83.62%
Carcinogenicity (binary)	-	0.8279	82.79%
Carcinogenicity (trinary)	Non-required	0.6009	60.09%
Eye corrosion	-	0.9358	93.58%
Eye irritation	+	0.9338	93.38%
Skin irritation	+	0.5795	57.95%
Skin corrosion	-	0.8313	83.13%
Ames mutagenesis	-	0.6254	62.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.8144	81.44%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	+	0.5836	58.36%
skin sensitisation	-	0.5843	58.43%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.7183	71.83%
Acute Oral Toxicity (c)	III	0.5488	54.88%
Estrogen receptor binding	-	0.8278	82.78%
Androgen receptor binding	-	0.7178	71.78%
Thyroid receptor binding	-	0.7745	77.45%
Glucocorticoid receptor binding	-	0.7253	72.53%
Aromatase binding	-	0.7948	79.48%
PPAR gamma	-	0.6940	69.40%
Honey bee toxicity	-	0.9579	95.79%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9620	96.20%

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	98.91%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.74%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.30%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.25%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	87.76%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.40%	89.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	86.59%	85.30%
CHEMBL2581	P07339	Cathepsin D	85.88%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.46%	94.45%
CHEMBL3194	P02766	Transthyretin	83.34%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.72%	99.23%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	81.12%	80.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10353048
• LOTUS: LTS0018438
• wikiData: Q77379035