2-[[4-[(2,5-Dihydroxyphenyl)methyl]-2,5-dihydroxyphenyl]methyl]-6-(methoxymethyl)benzene-1,4-diol

Details

• Internal ID: c3876726-c83d-4bd1-b7ea-e80ffb12affc
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylmethanes
• IUPAC Name: 2-[[4-[(2,5-dihydroxyphenyl)methyl]-2,5-dihydroxyphenyl]methyl]-6-(methoxymethyl)benzene-1,4-diol
• InChI: InChI=1S/C22H22O7/c1-29-11-16-8-18(24)7-15(22(16)28)5-14-10-20(26)13(9-21(14)27)4-12-6-17(23)2-3-19(12)25/h2-3,6-10,23-28H,4-5,11H2,1H3
• InChI Key: MGLYQKWAWMAHEE-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₂O₇
• Molecular Weight: 398.40 g/mol
• Exact Mass: 398.13655304 g/mol
• Topological Polar Surface Area (TPSA): 131.00 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.25
• H-Bond Acceptor: 7
• H-Bond Donor: 6
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9745	97.45%
Caco-2	-	0.7881	78.81%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.9170	91.70%
OATP2B1 inhibitior	+	0.5771	57.71%
OATP1B1 inhibitior	+	0.8936	89.36%
OATP1B3 inhibitior	+	0.9523	95.23%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9176	91.76%
P-glycoprotein inhibitior	-	0.4738	47.38%
P-glycoprotein substrate	-	0.8779	87.79%
CYP3A4 substrate	-	0.5625	56.25%
CYP2C9 substrate	-	0.8060	80.60%
CYP2D6 substrate	+	0.4290	42.90%
CYP3A4 inhibition	-	0.7808	78.08%
CYP2C9 inhibition	-	0.6474	64.74%
CYP2C19 inhibition	+	0.6142	61.42%
CYP2D6 inhibition	-	0.8318	83.18%
CYP1A2 inhibition	+	0.8003	80.03%
CYP2C8 inhibition	+	0.6663	66.63%
CYP inhibitory promiscuity	-	0.5251	52.51%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7143	71.43%
Carcinogenicity (trinary)	Non-required	0.6637	66.37%
Eye corrosion	-	0.9827	98.27%
Eye irritation	-	0.5513	55.13%
Skin irritation	-	0.8272	82.72%
Skin corrosion	-	0.9454	94.54%
Ames mutagenesis	-	0.5770	57.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.8311	83.11%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.8406	84.06%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.6134	61.34%
Acute Oral Toxicity (c)	III	0.5606	56.06%
Estrogen receptor binding	+	0.9180	91.80%
Androgen receptor binding	+	0.7396	73.96%
Thyroid receptor binding	+	0.6952	69.52%
Glucocorticoid receptor binding	+	0.8726	87.26%
Aromatase binding	+	0.6879	68.79%
PPAR gamma	+	0.8403	84.03%
Honey bee toxicity	-	0.8914	89.14%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9821	98.21%

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	98.93%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.69%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.71%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.00%	86.33%
CHEMBL2581	P07339	Cathepsin D	88.13%	98.95%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	87.88%	83.57%
CHEMBL4208	P20618	Proteasome component C5	87.59%	90.00%
CHEMBL3194	P02766	Transthyretin	86.17%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	85.24%	94.73%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.48%	89.62%
CHEMBL242	Q92731	Estrogen receptor beta	84.03%	98.35%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.32%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.03%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163105024
• LOTUS: LTS0142036
• wikiData: Q105163431