Wdhsibdvovmubz-uhfffaoysa-

Details

• Internal ID: a1835cda-a135-4d67-8167-62aea4bb3e0b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > M-benzoquinones
• IUPAC Name: (4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl) 2-methylbutanoate
• SMILES (Canonical): CCC(C)C(=O)OC1(C(=O)C=C(C(C1=O)C)OC)C
• SMILES (Isomeric): CCC(C)C(=O)OC1(C(=O)C=C(C(C1=O)C)OC)C
• InChI: InChI=1S/C14H20O5/c1-6-8(2)13(17)19-14(4)11(15)7-10(18-5)9(3)12(14)16/h7-9H,6H2,1-5H3
• InChI Key: WDHSIBDVOVMUBZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₅
• Molecular Weight: 268.30 g/mol
• Exact Mass: 268.13107373 g/mol
• Topological Polar Surface Area (TPSA): 69.70 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.65
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• InChI=1/C14H20O5/c1-6-8(2)13(17)19-14(4)11(15)7-10(18-5)9(3)12(14)16/h7-9H,6H2,1-5H3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9865	98.65%
Caco-2	+	0.6093	60.93%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7802	78.02%
OATP2B1 inhibitior	-	0.8580	85.80%
OATP1B1 inhibitior	+	0.8431	84.31%
OATP1B3 inhibitior	+	0.9629	96.29%
MATE1 inhibitior	-	0.5600	56.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7025	70.25%
P-glycoprotein inhibitior	-	0.8320	83.20%
P-glycoprotein substrate	-	0.7061	70.61%
CYP3A4 substrate	+	0.5077	50.77%
CYP2C9 substrate	-	0.5872	58.72%
CYP2D6 substrate	-	0.8962	89.62%
CYP3A4 inhibition	-	0.8023	80.23%
CYP2C9 inhibition	-	0.9237	92.37%
CYP2C19 inhibition	-	0.8387	83.87%
CYP2D6 inhibition	-	0.9278	92.78%
CYP1A2 inhibition	-	0.8849	88.49%
CYP2C8 inhibition	-	0.8990	89.90%
CYP inhibitory promiscuity	-	0.8287	82.87%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6861	68.61%
Carcinogenicity (trinary)	Non-required	0.5215	52.15%
Eye corrosion	-	0.9207	92.07%
Eye irritation	-	0.8190	81.90%
Skin irritation	-	0.7791	77.91%
Skin corrosion	-	0.9780	97.80%
Ames mutagenesis	-	0.8354	83.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4906	49.06%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	+	0.6273	62.73%
skin sensitisation	+	0.5078	50.78%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	-	0.7273	72.73%
Acute Oral Toxicity (c)	III	0.5357	53.57%
Estrogen receptor binding	+	0.7028	70.28%
Androgen receptor binding	+	0.6705	67.05%
Thyroid receptor binding	-	0.6354	63.54%
Glucocorticoid receptor binding	-	0.5636	56.36%
Aromatase binding	-	0.6558	65.58%
PPAR gamma	-	0.7619	76.19%
Honey bee toxicity	-	0.7904	79.04%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9693	96.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.21%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.39%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.11%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.10%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.59%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	83.30%	90.17%
CHEMBL299	P17252	Protein kinase C alpha	83.27%	98.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.13%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	82.89%	94.75%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.48%	85.30%
CHEMBL2996	Q05655	Protein kinase C delta	82.25%	97.79%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.96%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.70%	85.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.03%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11021890
• LOTUS: LTS0019575
• wikiData: Q104200119