Gqrrjocffmmord-uhfffaoysa-

Details

• Internal ID: 9f9a2961-a92b-40d9-9de7-b747dd2dcd09
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
• IUPAC Name: 3,4,6,8-tetrahydroxy-3-methyl-4H-isochromen-1-one
• InChI: InChI=1S/C10H10O6/c1-10(15)8(13)5-2-4(11)3-6(12)7(5)9(14)16-10/h2-3,8,11-13,15H,1H3
• InChI Key: GQRRJOCFFMMORD-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀O₆
• Molecular Weight: 226.18 g/mol
• Exact Mass: 226.04773803 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.01
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 0

Synonyms

• InChI=1/C10H10O6/c1-10(15)8(13)5-2-4(11)3-6(12)7(5)9(14)16-10/h2-3,8,11-13,15H,1H3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7672	76.72%
Caco-2	-	0.7777	77.77%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6135	61.35%
OATP2B1 inhibitior	-	0.8627	86.27%
OATP1B1 inhibitior	+	0.8808	88.08%
OATP1B3 inhibitior	+	0.9721	97.21%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9864	98.64%
P-glycoprotein inhibitior	-	0.9613	96.13%
P-glycoprotein substrate	-	0.9108	91.08%
CYP3A4 substrate	+	0.5503	55.03%
CYP2C9 substrate	-	0.5815	58.15%
CYP2D6 substrate	-	0.8510	85.10%
CYP3A4 inhibition	-	0.6973	69.73%
CYP2C9 inhibition	-	0.9683	96.83%
CYP2C19 inhibition	-	0.9575	95.75%
CYP2D6 inhibition	-	0.9642	96.42%
CYP1A2 inhibition	+	0.6212	62.12%
CYP2C8 inhibition	-	0.7126	71.26%
CYP inhibitory promiscuity	-	0.8413	84.13%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6705	67.05%
Eye corrosion	-	0.9736	97.36%
Eye irritation	-	0.5870	58.70%
Skin irritation	+	0.5941	59.41%
Skin corrosion	-	0.8577	85.77%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8035	80.35%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	+	0.6052	60.52%
skin sensitisation	-	0.7240	72.40%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.7178	71.78%
Acute Oral Toxicity (c)	III	0.4892	48.92%
Estrogen receptor binding	+	0.7593	75.93%
Androgen receptor binding	+	0.5406	54.06%
Thyroid receptor binding	-	0.5426	54.26%
Glucocorticoid receptor binding	+	0.8175	81.75%
Aromatase binding	+	0.5779	57.79%
PPAR gamma	-	0.5199	51.99%
Honey bee toxicity	-	0.9009	90.09%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.8696	86.96%

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	99.60%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.88%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.82%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.06%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.03%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.63%	96.09%
CHEMBL4208	P20618	Proteasome component C5	87.60%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.66%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.32%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.53%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.25%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	81.33%	95.93%
CHEMBL3401	O75469	Pregnane X receptor	80.70%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10987936
• LOTUS: LTS0110126
• wikiData: Q105015544