2-hydroxy-6,6-dimethyl-2,3,5,7b-tetrahydro-1aH-oxireno[2,3-h]chromen-4-one

Details

• Internal ID: f5f0f0e2-2b51-4515-a33a-55408f8eb06b
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: 2-hydroxy-6,6-dimethyl-2,3,5,7b-tetrahydro-1aH-oxireno[2,3-h]chromen-4-one
• InChI: InChI=1S/C11H14O4/c1-11(2)4-7(13)5-3-6(12)9-10(14-9)8(5)15-11/h6,9-10,12H,3-4H2,1-2H3
• InChI Key: WGFCAKYBJXNCBF-UHFFFAOYSA-N
• Popularity: 0 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	+	0.9894	98.94%
Caco-2	+	0.6653	66.53%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6741	67.41%
OATP2B1 inhibitior	-	0.8510	85.10%
OATP1B1 inhibitior	+	0.9269	92.69%
OATP1B3 inhibitior	+	0.9696	96.96%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9564	95.64%
BSEP inhibitior	-	0.9281	92.81%
P-glycoprotein inhibitior	-	0.9020	90.20%
P-glycoprotein substrate	-	0.8797	87.97%
CYP3A4 substrate	+	0.5327	53.27%
CYP2C9 substrate	-	0.7775	77.75%
CYP2D6 substrate	-	0.8422	84.22%
CYP3A4 inhibition	-	0.6639	66.39%
CYP2C9 inhibition	-	0.8976	89.76%
CYP2C19 inhibition	-	0.8535	85.35%
CYP2D6 inhibition	-	0.8794	87.94%
CYP1A2 inhibition	-	0.8505	85.05%
CYP2C8 inhibition	-	0.9512	95.12%
CYP inhibitory promiscuity	-	0.9177	91.77%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5292	52.92%
Eye corrosion	-	0.9792	97.92%
Eye irritation	-	0.6602	66.02%
Skin irritation	-	0.6322	63.22%
Skin corrosion	-	0.9173	91.73%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7142	71.42%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	+	0.6455	64.55%
skin sensitisation	-	0.6359	63.59%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.7454	74.54%
Acute Oral Toxicity (c)	III	0.5116	51.16%
Estrogen receptor binding	-	0.7715	77.15%
Androgen receptor binding	-	0.6391	63.91%
Thyroid receptor binding	-	0.6665	66.65%
Glucocorticoid receptor binding	-	0.6161	61.61%
Aromatase binding	-	0.8752	87.52%
PPAR gamma	-	0.7217	72.17%
Honey bee toxicity	-	0.8531	85.31%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.8106	81.06%

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	94.08%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.96%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.17%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.01%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.10%	95.56%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	88.61%	88.84%
CHEMBL299	P17252	Protein kinase C alpha	87.24%	98.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.62%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.43%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.69%	97.14%
CHEMBL2996	Q05655	Protein kinase C delta	83.14%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.96%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14426940
• LOTUS: LTS0025714
• wikiData: Q105304452