4-[(3,4-Dimethoxyphenyl)methyl]-3-hydroxy-3-[[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one

Details

• Internal ID: 8a0a621d-141e-4fb7-8a80-5c454ab179b4
• Taxonomy: Lignans, neolignans and related compounds > Lignan glycosides
• IUPAC Name: 4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
• InChI: InChI=1S/C26H32O12/c1-34-18-6-3-13(9-19(18)35-2)7-15-12-36-25(32)26(15,33)10-14-4-5-17(16(28)8-14)37-24-23(31)22(30)21(29)20(11-27)38-24/h3-6,8-9,15,20-24,27-31,33H,7,10-12H2,1-2H3
• InChI Key: OCNGPRUKMVNWJN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₂O₁₂
• Molecular Weight: 536.50 g/mol
• Exact Mass: 536.18937645 g/mol
• Topological Polar Surface Area (TPSA): 185.00 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): -0.72
• H-Bond Acceptor: 12
• H-Bond Donor: 6
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6011	60.11%
Caco-2	-	0.8670	86.70%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7511	75.11%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.9176	91.76%
OATP1B3 inhibitior	+	0.9537	95.37%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6559	65.59%
P-glycoprotein inhibitior	-	0.4917	49.17%
P-glycoprotein substrate	-	0.5704	57.04%
CYP3A4 substrate	+	0.6500	65.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8389	83.89%
CYP3A4 inhibition	-	0.8342	83.42%
CYP2C9 inhibition	-	0.9057	90.57%
CYP2C19 inhibition	-	0.8540	85.40%
CYP2D6 inhibition	-	0.9068	90.68%
CYP1A2 inhibition	-	0.8863	88.63%
CYP2C8 inhibition	+	0.5356	53.56%
CYP inhibitory promiscuity	-	0.8650	86.50%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6353	63.53%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.9195	91.95%
Skin irritation	-	0.8349	83.49%
Skin corrosion	-	0.9550	95.50%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7105	71.05%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.8495	84.95%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.6545	65.45%
Acute Oral Toxicity (c)	III	0.6472	64.72%
Estrogen receptor binding	+	0.7722	77.22%
Androgen receptor binding	+	0.5430	54.30%
Thyroid receptor binding	+	0.5546	55.46%
Glucocorticoid receptor binding	+	0.6144	61.44%
Aromatase binding	+	0.5298	52.98%
PPAR gamma	+	0.6531	65.31%
Honey bee toxicity	-	0.7776	77.76%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.8636	86.36%

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	98.70%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.57%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.94%	85.14%
CHEMBL2581	P07339	Cathepsin D	96.49%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.18%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.00%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.09%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.97%	86.33%
CHEMBL261	P00915	Carbonic anhydrase I	91.36%	96.76%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.41%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.29%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.97%	92.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.95%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.44%	99.17%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.85%	95.83%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.68%	96.61%
CHEMBL5555	O00767	Acyl-CoA desaturase	84.68%	97.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.98%	92.94%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.75%	96.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.61%	95.89%
CHEMBL1255126	O15151	Protein Mdm4	81.58%	90.20%
CHEMBL2535	P11166	Glucose transporter	81.49%	98.75%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.61%	96.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.03%	96.00%

Plants that contains it

• Phenax angustifolius

Cross-Links

• PubChem: 78413097
• LOTUS: LTS0020724
• wikiData: Q105189465