6,7-dimethyl-4-[(1S,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1H-quinoxaline-2,3-dione

Details

• Internal ID: 78c52cae-3c1a-4409-b872-5e6c1180561c
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines
• IUPAC Name: 6,7-dimethyl-4-[(1S,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1H-quinoxaline-2,3-dione
• InChI: InChI=1S/C15H20N2O7/c1-6-3-8-9(4-7(6)2)17(15(24)13(22)16-8)14(23)12(21)11(20)10(19)5-18/h3-4,10-12,14,18-21,23H,5H2,1-2H3,(H,16,22)/t10-,11-,12-,14+/m1/s1
• InChI Key: HTKFTZMDKALSBR-BYNQJWBRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀N₂O₇
• Molecular Weight: 340.33 g/mol
• Exact Mass: 340.12705098 g/mol
• Topological Polar Surface Area (TPSA): 151.00 Ų
• XlogP: -1.20
• Atomic LogP (AlogP): -2.13
• H-Bond Acceptor: 8
• H-Bond Donor: 6
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5307	53.07%
Caco-2	-	0.7378	73.78%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Nucleus	0.5849	58.49%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9354	93.54%
OATP1B3 inhibitior	+	0.9409	94.09%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9316	93.16%
BSEP inhibitior	-	0.7796	77.96%
P-glycoprotein inhibitior	-	0.8814	88.14%
P-glycoprotein substrate	-	0.8327	83.27%
CYP3A4 substrate	-	0.5499	54.99%
CYP2C9 substrate	-	0.6021	60.21%
CYP2D6 substrate	-	0.8722	87.22%
CYP3A4 inhibition	-	0.9077	90.77%
CYP2C9 inhibition	-	0.9208	92.08%
CYP2C19 inhibition	-	0.8551	85.51%
CYP2D6 inhibition	-	0.9339	93.39%
CYP1A2 inhibition	+	0.5434	54.34%
CYP2C8 inhibition	-	0.9300	93.00%
CYP inhibitory promiscuity	-	0.9204	92.04%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6341	63.41%
Eye corrosion	-	0.9924	99.24%
Eye irritation	-	0.9633	96.33%
Skin irritation	-	0.8250	82.50%
Skin corrosion	-	0.9530	95.30%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4882	48.82%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	-	0.6426	64.26%
skin sensitisation	-	0.9123	91.23%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.7819	78.19%
Acute Oral Toxicity (c)	III	0.6182	61.82%
Estrogen receptor binding	-	0.6081	60.81%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.6610	66.10%
Glucocorticoid receptor binding	+	0.6083	60.83%
Aromatase binding	-	0.5762	57.62%
PPAR gamma	-	0.6473	64.73%
Honey bee toxicity	-	0.9794	97.94%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	-	0.7663	76.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.45%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.99%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.66%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.59%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	91.53%	83.82%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.83%	93.40%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.69%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.63%	86.92%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.98%	89.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.95%	93.03%
CHEMBL4581	P52732	Kinesin-like protein 1	83.14%	93.18%
CHEMBL255	P29275	Adenosine A2b receptor	82.42%	98.59%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.56%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	81.52%	94.73%
CHEMBL2535	P11166	Glucose transporter	80.80%	98.75%

Plants that contains it

• Houttuynia cordata

Cross-Links

• PubChem: 163193313
• LOTUS: LTS0247212
• wikiData: Q105033473