3-[4,5-Dihydroxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]-5-[2-(3-methoxyphenyl)ethyl]benzene-1,2-diol

Details

• Internal ID: 61ed4e40-4e10-4575-ad63-29e4c1d4da4a
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: 3-[4,5-dihydroxy-2-[2-(3-methoxyphenyl)ethyl]phenyl]-5-[2-(3-methoxyphenyl)ethyl]benzene-1,2-diol
• InChI: InChI=1S/C30H30O6/c1-35-23-7-3-5-19(13-23)9-10-21-15-26(30(34)29(33)16-21)25-18-28(32)27(31)17-22(25)12-11-20-6-4-8-24(14-20)36-2/h3-8,13-18,31-34H,9-12H2,1-2H3
• InChI Key: BCEUHNBBZUVTTI-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₀O₆
• Molecular Weight: 486.60 g/mol
• Exact Mass: 486.20423867 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: 6.50
• Atomic LogP (AlogP): 5.76
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9196	91.96%
Caco-2	-	0.8389	83.89%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.9304	93.04%
OATP2B1 inhibitior	-	0.5705	57.05%
OATP1B1 inhibitior	+	0.8697	86.97%
OATP1B3 inhibitior	+	0.9467	94.67%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9657	96.57%
P-glycoprotein inhibitior	+	0.9058	90.58%
P-glycoprotein substrate	+	0.5355	53.55%
CYP3A4 substrate	+	0.5681	56.81%
CYP2C9 substrate	-	0.6092	60.92%
CYP2D6 substrate	+	0.4495	44.95%
CYP3A4 inhibition	-	0.8011	80.11%
CYP2C9 inhibition	+	0.7144	71.44%
CYP2C19 inhibition	+	0.8083	80.83%
CYP2D6 inhibition	-	0.8089	80.89%
CYP1A2 inhibition	+	0.7408	74.08%
CYP2C8 inhibition	+	0.7410	74.10%
CYP inhibitory promiscuity	+	0.7046	70.46%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7343	73.43%
Carcinogenicity (trinary)	Non-required	0.5930	59.30%
Eye corrosion	-	0.9692	96.92%
Eye irritation	-	0.7537	75.37%
Skin irritation	-	0.7539	75.39%
Skin corrosion	-	0.8839	88.39%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9420	94.20%
Micronuclear	-	0.5541	55.41%
Hepatotoxicity	-	0.6807	68.07%
skin sensitisation	-	0.8203	82.03%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5086	50.86%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.7478	74.78%
Acute Oral Toxicity (c)	III	0.7487	74.87%
Estrogen receptor binding	+	0.9136	91.36%
Androgen receptor binding	+	0.8160	81.60%
Thyroid receptor binding	+	0.6680	66.80%
Glucocorticoid receptor binding	+	0.7517	75.17%
Aromatase binding	-	0.4912	49.12%
PPAR gamma	+	0.7559	75.59%
Honey bee toxicity	-	0.8024	80.24%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.9510	95.10%

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	98.37%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.10%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.84%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.81%	99.15%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	93.44%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	92.45%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.15%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.57%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.48%	86.33%
CHEMBL2535	P11166	Glucose transporter	88.10%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.02%	99.17%
CHEMBL3231	Q13464	Rho-associated protein kinase 1	86.34%	95.55%
CHEMBL4208	P20618	Proteasome component C5	85.87%	90.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.42%	95.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.34%	96.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.33%	95.50%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.01%	93.99%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.65%	92.62%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.37%	90.24%
CHEMBL5203	P33316	dUTP pyrophosphatase	81.47%	99.18%
CHEMBL226	P30542	Adenosine A1 receptor	81.41%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.81%	95.89%
CHEMBL1907	P15144	Aminopeptidase N	80.50%	93.31%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.06%	86.92%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	80.05%	82.86%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101006806
• LOTUS: LTS0196260
• wikiData: Q104923268