trans-2,3-Bis(3,4,5-trimethoxybenzyl)-1,4-butanediol

Details

• Internal ID: 071e38d2-15f9-438b-9323-78ce51731b54
• Taxonomy: Lignans, neolignans and related compounds > Dibenzylbutane lignans > Dibenzylbutanediol lignans
• IUPAC Name: 2,3-bis[(3,4,5-trimethoxyphenyl)methyl]butane-1,4-diol
• InChI: InChI=1S/C24H34O8/c1-27-19-9-15(10-20(28-2)23(19)31-5)7-17(13-25)18(14-26)8-16-11-21(29-3)24(32-6)22(12-16)30-4/h9-12,17-18,25-26H,7-8,13-14H2,1-6H3
• InChI Key: WMXGWZMIXCNJLL-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₄O₈
• Molecular Weight: 450.50 g/mol
• Exact Mass: 450.22536804 g/mol
• Topological Polar Surface Area (TPSA): 95.80 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.74
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9317	93.17%
Caco-2	+	0.5468	54.68%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8617	86.17%
OATP2B1 inhibitior	-	0.8566	85.66%
OATP1B1 inhibitior	+	0.9149	91.49%
OATP1B3 inhibitior	+	0.9253	92.53%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9136	91.36%
P-glycoprotein inhibitior	+	0.7646	76.46%
P-glycoprotein substrate	-	0.8784	87.84%
CYP3A4 substrate	-	0.6131	61.31%
CYP2C9 substrate	-	0.7877	78.77%
CYP2D6 substrate	+	0.4384	43.84%
CYP3A4 inhibition	+	0.5342	53.42%
CYP2C9 inhibition	-	0.7330	73.30%
CYP2C19 inhibition	+	0.5527	55.27%
CYP2D6 inhibition	-	0.8642	86.42%
CYP1A2 inhibition	+	0.6244	62.44%
CYP2C8 inhibition	-	0.5716	57.16%
CYP inhibitory promiscuity	+	0.5413	54.13%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7743	77.43%
Carcinogenicity (trinary)	Non-required	0.6631	66.31%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.8045	80.45%
Skin irritation	-	0.8536	85.36%
Skin corrosion	-	0.9673	96.73%
Ames mutagenesis	-	0.7744	77.44%
Human Ether-a-go-go-Related Gene inhibition	+	0.8214	82.14%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.8011	80.11%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.7900	79.00%
Acute Oral Toxicity (c)	III	0.7169	71.69%
Estrogen receptor binding	+	0.7853	78.53%
Androgen receptor binding	+	0.5429	54.29%
Thyroid receptor binding	+	0.6017	60.17%
Glucocorticoid receptor binding	+	0.6466	64.66%
Aromatase binding	+	0.5187	51.87%
PPAR gamma	+	0.5991	59.91%
Honey bee toxicity	-	0.8402	84.02%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6549	65.49%
Fish aquatic toxicity	+	0.9454	94.54%

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	96.72%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.23%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	92.23%	90.20%
CHEMBL2581	P07339	Cathepsin D	87.01%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.68%	94.45%
CHEMBL2535	P11166	Glucose transporter	84.97%	98.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.23%	92.62%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.71%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.46%	86.33%

Plants that contains it

• Zanthoxylum heitzii

Cross-Links

• PubChem: 5319376
• LOTUS: LTS0111025
• wikiData: Q105308895