(1aR,2R,7aS)-2-hydroxy-4,4-dimethyl-2,5,7,7a-tetrahydro-1aH-oxireno[2,3-g]chromen-6-one

Details

• Internal ID: 237e6437-3069-40dd-92c7-afec152656b0
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: (1aR,2R,7aS)-2-hydroxy-4,4-dimethyl-2,5,7,7a-tetrahydro-1aH-oxireno[2,3-g]chromen-6-one
• InChI: InChI=1S/C11H14O4/c1-11(2)4-6(12)5-3-7-10(14-7)8(13)9(5)15-11/h7-8,10,13H,3-4H2,1-2H3/t7-,8-,10-/m0/s1
• InChI Key: NPDPXCLYEHJDAO-NRPADANISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₄
• Molecular Weight: 210.23 g/mol
• Exact Mass: 210.08920892 g/mol
• Topological Polar Surface Area (TPSA): 59.10 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): 0.54
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9795	97.95%
Caco-2	+	0.7172	71.72%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7299	72.99%
OATP2B1 inhibitior	-	0.8480	84.80%
OATP1B1 inhibitior	+	0.9219	92.19%
OATP1B3 inhibitior	+	0.9687	96.87%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9116	91.16%
BSEP inhibitior	-	0.9328	93.28%
P-glycoprotein inhibitior	-	0.8928	89.28%
P-glycoprotein substrate	-	0.9267	92.67%
CYP3A4 substrate	+	0.5207	52.07%
CYP2C9 substrate	-	0.7775	77.75%
CYP2D6 substrate	-	0.8422	84.22%
CYP3A4 inhibition	-	0.7262	72.62%
CYP2C9 inhibition	-	0.8638	86.38%
CYP2C19 inhibition	-	0.8220	82.20%
CYP2D6 inhibition	-	0.8720	87.20%
CYP1A2 inhibition	-	0.8098	80.98%
CYP2C8 inhibition	-	0.9561	95.61%
CYP inhibitory promiscuity	-	0.8591	85.91%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5262	52.62%
Eye corrosion	-	0.9790	97.90%
Eye irritation	+	0.5554	55.54%
Skin irritation	-	0.6332	63.32%
Skin corrosion	-	0.9156	91.56%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7054	70.54%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	+	0.6533	65.33%
skin sensitisation	-	0.6582	65.82%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.8180	81.80%
Acute Oral Toxicity (c)	III	0.4710	47.10%
Estrogen receptor binding	-	0.8128	81.28%
Androgen receptor binding	-	0.7206	72.06%
Thyroid receptor binding	-	0.7215	72.15%
Glucocorticoid receptor binding	-	0.7444	74.44%
Aromatase binding	-	0.8780	87.80%
PPAR gamma	-	0.7666	76.66%
Honey bee toxicity	-	0.7517	75.17%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.8716	87.16%

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	92.66%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.88%	85.14%
CHEMBL2581	P07339	Cathepsin D	89.93%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.45%	94.45%
CHEMBL299	P17252	Protein kinase C alpha	87.66%	98.03%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.58%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.15%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.80%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.19%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.05%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162897379
• LOTUS: LTS0146581
• wikiData: Q105182985