[3,4,5-Trihydroxy-6-[4-[4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]oxan-2-yl]methyl 3,4-dimethoxybenzoate

Details

• Internal ID: 5494a99f-a3fd-4a89-83e6-43ed1a9019fe
• Taxonomy: Lignans, neolignans and related compounds > Lignan glycosides
• IUPAC Name: [3,4,5-trihydroxy-6-[4-[4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]oxan-2-yl]methyl 3,4-dimethoxybenzoate
• SMILES (Canonical): COC1=C(C=C(C=C1)C(=O)OCC2C(C(C(C(O2)OC3=C(C=C(C=C3)CC(CO)C(CC4=CC(=C(C=C4)O)OC)CO)OC)O)O)O)OC
• SMILES (Isomeric): COC1=C(C=C(C=C1)C(=O)OCC2C(C(C(C(O2)OC3=C(C=C(C=C3)CC(CO)C(CC4=CC(=C(C=C4)O)OC)CO)OC)O)O)O)OC
• InChI: InChI=1S/C35H44O14/c1-43-25-10-7-21(15-29(25)46-4)34(42)47-18-30-31(39)32(40)33(41)35(49-30)48-26-9-6-20(14-28(26)45-3)12-23(17-37)22(16-36)11-19-5-8-24(38)27(13-19)44-2/h5-10,13-15,22-23,30-33,35-41H,11-12,16-18H2,1-4H3
• InChI Key: QKFFBJAAEFVEBF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₄O₁₄
• Molecular Weight: 688.70 g/mol
• Exact Mass: 688.27310607 g/mol
• Topological Polar Surface Area (TPSA): 203.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 1.47
• H-Bond Acceptor: 14
• H-Bond Donor: 6
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7407	74.07%
Caco-2	-	0.8668	86.68%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7125	71.25%
OATP2B1 inhibitior	+	0.7049	70.49%
OATP1B1 inhibitior	+	0.8496	84.96%
OATP1B3 inhibitior	+	0.9374	93.74%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.7744	77.44%
P-glycoprotein inhibitior	+	0.7407	74.07%
P-glycoprotein substrate	-	0.6294	62.94%
CYP3A4 substrate	+	0.6215	62.15%
CYP2C9 substrate	-	0.8055	80.55%
CYP2D6 substrate	-	0.8340	83.40%
CYP3A4 inhibition	-	0.8209	82.09%
CYP2C9 inhibition	-	0.8867	88.67%
CYP2C19 inhibition	-	0.8561	85.61%
CYP2D6 inhibition	-	0.9114	91.14%
CYP1A2 inhibition	-	0.8556	85.56%
CYP2C8 inhibition	+	0.8293	82.93%
CYP inhibitory promiscuity	-	0.7530	75.30%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7069	70.69%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.9187	91.87%
Skin irritation	-	0.8743	87.43%
Skin corrosion	-	0.9675	96.75%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7581	75.81%
Micronuclear	-	0.5141	51.41%
Hepatotoxicity	-	0.7500	75.00%
skin sensitisation	-	0.9042	90.42%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.9537	95.37%
Acute Oral Toxicity (c)	III	0.7471	74.71%
Estrogen receptor binding	+	0.8414	84.14%
Androgen receptor binding	+	0.6325	63.25%
Thyroid receptor binding	+	0.5643	56.43%
Glucocorticoid receptor binding	+	0.7446	74.46%
Aromatase binding	+	0.5825	58.25%
PPAR gamma	+	0.6892	68.92%
Honey bee toxicity	-	0.8221	82.21%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6349	63.49%
Fish aquatic toxicity	+	0.8309	83.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.69%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.94%	99.17%
CHEMBL2535	P11166	Glucose transporter	93.63%	98.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.45%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.37%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.85%	86.33%
CHEMBL1255126	O15151	Protein Mdm4	90.73%	90.20%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.74%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.39%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.95%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.37%	96.95%
CHEMBL4208	P20618	Proteasome component C5	83.98%	90.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.74%	95.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.43%	90.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.34%	95.50%
CHEMBL2179	P04062	Beta-glucocerebrosidase	82.88%	85.31%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.53%	96.90%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.43%	92.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.11%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.38%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	81.34%	91.49%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72799918
• LOTUS: LTS0047719
• wikiData: Q105223068