Sphyqdxgwoasky-uhfffaoysa-

Details

• Internal ID: 2330a680-d1cd-495b-92ee-d468a829748b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: 3-(1-hydroxy-3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
• SMILES (Canonical): CC(=CC(C1=CC(=O)C2C(C1=O)O2)O)C
• SMILES (Isomeric): CC(=CC(C1=CC(=O)C2C(C1=O)O2)O)C
• InChI: InChI=1S/C11H12O4/c1-5(2)3-7(12)6-4-8(13)10-11(15-10)9(6)14/h3-4,7,10-12H,1-2H3
• InChI Key: SPHYQDXGWOASKY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₄
• Molecular Weight: 208.21 g/mol
• Exact Mass: 208.07355886 g/mol
• Topological Polar Surface Area (TPSA): 66.90 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 0.16
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• InChI=1/C11H12O4/c1-5(2)3-7(12)6-4-8(13)10-11(15-10)9(6)14/h3-4,7,10-12H,1-2H3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9729	97.29%
Caco-2	-	0.6161	61.61%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6988	69.88%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8986	89.86%
OATP1B3 inhibitior	+	0.9672	96.72%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9336	93.36%
P-glycoprotein inhibitior	-	0.9369	93.69%
P-glycoprotein substrate	-	0.9459	94.59%
CYP3A4 substrate	-	0.5608	56.08%
CYP2C9 substrate	-	0.7908	79.08%
CYP2D6 substrate	-	0.8640	86.40%
CYP3A4 inhibition	-	0.9117	91.17%
CYP2C9 inhibition	-	0.8667	86.67%
CYP2C19 inhibition	-	0.5452	54.52%
CYP2D6 inhibition	-	0.9072	90.72%
CYP1A2 inhibition	-	0.9168	91.68%
CYP2C8 inhibition	-	0.9505	95.05%
CYP inhibitory promiscuity	-	0.8923	89.23%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8543	85.43%
Carcinogenicity (trinary)	Non-required	0.5778	57.78%
Eye corrosion	-	0.9264	92.64%
Eye irritation	+	0.5479	54.79%
Skin irritation	+	0.5232	52.32%
Skin corrosion	-	0.8727	87.27%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7864	78.64%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.6565	65.65%
skin sensitisation	-	0.5758	57.58%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.7097	70.97%
Acute Oral Toxicity (c)	III	0.3939	39.39%
Estrogen receptor binding	-	0.5082	50.82%
Androgen receptor binding	+	0.5240	52.40%
Thyroid receptor binding	-	0.7380	73.80%
Glucocorticoid receptor binding	-	0.7952	79.52%
Aromatase binding	-	0.8523	85.23%
PPAR gamma	-	0.6185	61.85%
Honey bee toxicity	-	0.8684	86.84%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.8675	86.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.46%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.16%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.40%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	90.30%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.90%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.28%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.54%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.80%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.87%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 50936899
• LOTUS: LTS0165666
• wikiData: Q105257417