[2,3-Bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-(3-methylbutanoyloxy)butyl] 3-methylbutanoate

Details

• Internal ID: 699dcc8b-2a93-4017-b51e-7cd3a465eea4
• Taxonomy: Lignans, neolignans and related compounds > Dibenzylbutane lignans
• IUPAC Name: [2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-(3-methylbutanoyloxy)butyl] 3-methylbutanoate
• InChI: InChI=1S/C30H42O8/c1-19(2)11-29(33)37-17-23(13-21-7-9-25(31)27(15-21)35-5)24(18-38-30(34)12-20(3)4)14-22-8-10-26(32)28(16-22)36-6/h7-10,15-16,19-20,23-24,31-32H,11-14,17-18H2,1-6H3
• InChI Key: LCNKELFTVLGXKF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₂O₈
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.28796829 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 6.20
• Atomic LogP (AlogP): 5.31
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9572	95.72%
Caco-2	-	0.6889	68.89%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.9414	94.14%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8980	89.80%
OATP1B3 inhibitior	+	0.8059	80.59%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8741	87.41%
P-glycoprotein inhibitior	+	0.8162	81.62%
P-glycoprotein substrate	-	0.7771	77.71%
CYP3A4 substrate	-	0.5204	52.04%
CYP2C9 substrate	-	0.6092	60.92%
CYP2D6 substrate	-	0.7903	79.03%
CYP3A4 inhibition	-	0.7597	75.97%
CYP2C9 inhibition	+	0.6917	69.17%
CYP2C19 inhibition	+	0.5126	51.26%
CYP2D6 inhibition	-	0.8373	83.73%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	+	0.4873	48.73%
CYP inhibitory promiscuity	-	0.8088	80.88%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7424	74.24%
Carcinogenicity (trinary)	Non-required	0.6375	63.75%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.8967	89.67%
Skin irritation	-	0.9469	94.69%
Skin corrosion	-	0.9852	98.52%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7210	72.10%
Micronuclear	-	0.6426	64.26%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.8544	85.44%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	-	0.8272	82.72%
Acute Oral Toxicity (c)	III	0.6821	68.21%
Estrogen receptor binding	+	0.7780	77.80%
Androgen receptor binding	+	0.6998	69.98%
Thyroid receptor binding	+	0.6183	61.83%
Glucocorticoid receptor binding	+	0.7846	78.46%
Aromatase binding	+	0.5910	59.10%
PPAR gamma	-	0.5731	57.31%
Honey bee toxicity	-	0.9151	91.51%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5655	56.55%
Fish aquatic toxicity	+	0.9943	99.43%

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	97.79%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.54%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.73%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.31%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.98%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.91%	99.15%
CHEMBL2535	P11166	Glucose transporter	90.48%	98.75%
CHEMBL1255126	O15151	Protein Mdm4	90.46%	90.20%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.17%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.54%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.62%	90.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.45%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.30%	96.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.99%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.12%	96.95%

Plants that contains it

• Gymnanthemum myrianthum

Cross-Links

• PubChem: 162848381
• LOTUS: LTS0216418
• wikiData: Q105149916