[2,3-Bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]butyl] 12-methyltetradecanoate

Details

• Internal ID: 53af4759-a8dc-4216-a510-14b8ea376eb7
• Taxonomy: Lignans, neolignans and related compounds > Dibenzylbutane lignans
• IUPAC Name: [2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]butyl] 12-methyltetradecanoate
• InChI: InChI=1S/C45H62O10/c1-6-32(2)15-13-11-9-7-8-10-12-14-16-44(49)54-30-36(25-34-18-22-39(47)42(28-34)52-4)37(26-35-19-23-40(48)43(29-35)53-5)31-55-45(50)24-20-33-17-21-38(46)41(27-33)51-3/h17-24,27-29,32,36-37,46-48H,6-16,25-26,30-31H2,1-5H3
• InChI Key: KMPWSNNOFALAPV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₆₂O₁₀
• Molecular Weight: 763.00 g/mol
• Exact Mass: 762.43429817 g/mol
• Topological Polar Surface Area (TPSA): 141.00 Ų
• XlogP: 11.90
• Atomic LogP (AlogP): 9.59
• H-Bond Acceptor: 10
• H-Bond Donor: 3
• Rotatable Bonds: 26

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9805	98.05%
Caco-2	-	0.8320	83.20%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.9025	90.25%
OATP2B1 inhibitior	-	0.5675	56.75%
OATP1B1 inhibitior	+	0.8732	87.32%
OATP1B3 inhibitior	+	0.8750	87.50%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9956	99.56%
P-glycoprotein inhibitior	+	0.8085	80.85%
P-glycoprotein substrate	+	0.5288	52.88%
CYP3A4 substrate	+	0.6234	62.34%
CYP2C9 substrate	-	0.5979	59.79%
CYP2D6 substrate	-	0.8570	85.70%
CYP3A4 inhibition	+	0.6679	66.79%
CYP2C9 inhibition	-	0.7530	75.30%
CYP2C19 inhibition	-	0.5057	50.57%
CYP2D6 inhibition	-	0.8404	84.04%
CYP1A2 inhibition	-	0.5189	51.89%
CYP2C8 inhibition	+	0.8315	83.15%
CYP inhibitory promiscuity	-	0.7807	78.07%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8043	80.43%
Carcinogenicity (trinary)	Non-required	0.6794	67.94%
Eye corrosion	-	0.9955	99.55%
Eye irritation	-	0.9088	90.88%
Skin irritation	-	0.8977	89.77%
Skin corrosion	-	0.9783	97.83%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7883	78.83%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.7750	77.50%
skin sensitisation	-	0.9131	91.31%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.5165	51.65%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	-	0.9520	95.20%
Acute Oral Toxicity (c)	III	0.4836	48.36%
Estrogen receptor binding	+	0.8207	82.07%
Androgen receptor binding	+	0.8062	80.62%
Thyroid receptor binding	+	0.5506	55.06%
Glucocorticoid receptor binding	+	0.7306	73.06%
Aromatase binding	+	0.5371	53.71%
PPAR gamma	+	0.6640	66.40%
Honey bee toxicity	-	0.8654	86.54%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6424	64.24%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	98.30%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.18%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.20%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.87%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.21%	96.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.61%	95.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.59%	94.45%
CHEMBL2581	P07339	Cathepsin D	94.55%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.12%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.97%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.15%	90.71%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	88.17%	91.71%
CHEMBL2535	P11166	Glucose transporter	87.63%	98.75%
CHEMBL3194	P02766	Transthyretin	87.12%	90.71%
CHEMBL3492	P49721	Proteasome Macropain subunit	87.00%	90.24%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.74%	89.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.92%	89.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.84%	100.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	82.96%	85.31%
CHEMBL221	P23219	Cyclooxygenase-1	81.77%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.43%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	81.26%	94.73%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.15%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.10%	100.00%

Plants that contains it

• Salvia plebeia

Cross-Links

• PubChem: 162939519
• LOTUS: LTS0009105
• wikiData: Q105143130