Xyloketal H

Details

• Internal ID: 9e7b84cc-ff13-4982-a119-2cc56615aa0e
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: (3R,3aR,9aR)-3,9a-dimethyl-2,3,3a,4-tetrahydrofuro[2,3-b]chromene-5,7-diol
• InChI: InChI=1S/C13H16O4/c1-7-6-16-13(2)10(7)5-9-11(15)3-8(14)4-12(9)17-13/h3-4,7,10,14-15H,5-6H2,1-2H3/t7-,10+,13+/m0/s1
• InChI Key: JRVROSQSWLPQMV-JVQVWZCXSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₄
• Molecular Weight: 236.26 g/mol
• Exact Mass: 236.10485899 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.03
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9440	94.40%
Caco-2	+	0.8011	80.11%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6889	68.89%
OATP2B1 inhibitior	-	0.8557	85.57%
OATP1B1 inhibitior	+	0.8705	87.05%
OATP1B3 inhibitior	+	0.9007	90.07%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9505	95.05%
P-glycoprotein inhibitior	-	0.9498	94.98%
P-glycoprotein substrate	-	0.7774	77.74%
CYP3A4 substrate	+	0.5483	54.83%
CYP2C9 substrate	-	0.5878	58.78%
CYP2D6 substrate	-	0.6614	66.14%
CYP3A4 inhibition	-	0.5052	50.52%
CYP2C9 inhibition	-	0.6784	67.84%
CYP2C19 inhibition	-	0.7109	71.09%
CYP2D6 inhibition	-	0.8181	81.81%
CYP1A2 inhibition	+	0.5342	53.42%
CYP2C8 inhibition	+	0.5260	52.60%
CYP inhibitory promiscuity	-	0.7068	70.68%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6685	66.85%
Eye corrosion	-	0.9842	98.42%
Eye irritation	-	0.6789	67.89%
Skin irritation	-	0.7851	78.51%
Skin corrosion	-	0.9450	94.50%
Ames mutagenesis	-	0.6154	61.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4076	40.76%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.8297	82.97%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.5602	56.02%
Acute Oral Toxicity (c)	III	0.6334	63.34%
Estrogen receptor binding	+	0.8213	82.13%
Androgen receptor binding	+	0.6731	67.31%
Thyroid receptor binding	+	0.5645	56.45%
Glucocorticoid receptor binding	+	0.6431	64.31%
Aromatase binding	-	0.6395	63.95%
PPAR gamma	+	0.6577	65.77%
Honey bee toxicity	-	0.8340	83.40%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.9883	98.83%

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	99.15%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.27%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	93.41%	92.94%
CHEMBL2581	P07339	Cathepsin D	89.70%	98.95%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.26%	94.80%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.63%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.26%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.51%	100.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.21%	93.40%
CHEMBL1951	P21397	Monoamine oxidase A	82.63%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.55%	97.09%
CHEMBL236	P41143	Delta opioid receptor	80.51%	99.35%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 22833235
• LOTUS: LTS0212338
• wikiData: Q77512640