2-[3-Hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: ec7884ba-c704-46ea-8559-68abba8fa52c
• Taxonomy: Lignans, neolignans and related compounds > Lignan glycosides
• IUPAC Name: 2-[3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C26H36O12/c1-34-18-11-15(6-7-16(18)29)22(30)21(13-36-26-25(33)24(32)23(31)20(12-28)38-26)37-17-8-5-14(4-3-9-27)10-19(17)35-2/h5-8,10-11,20-33H,3-4,9,12-13H2,1-2H3
• InChI Key: ALYNPVYOZBYRJK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₆O₁₂
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.22067658 g/mol
• Topological Polar Surface Area (TPSA): 188.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -0.37
• H-Bond Acceptor: 12
• H-Bond Donor: 7
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7908	79.08%
Caco-2	-	0.8615	86.15%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6748	67.48%
OATP2B1 inhibitior	-	0.8615	86.15%
OATP1B1 inhibitior	+	0.8405	84.05%
OATP1B3 inhibitior	+	0.9530	95.30%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.5933	59.33%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	+	0.5824	58.24%
CYP3A4 substrate	+	0.6359	63.59%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7717	77.17%
CYP3A4 inhibition	-	0.9196	91.96%
CYP2C9 inhibition	-	0.8320	83.20%
CYP2C19 inhibition	-	0.9069	90.69%
CYP2D6 inhibition	-	0.9132	91.32%
CYP1A2 inhibition	-	0.8452	84.52%
CYP2C8 inhibition	+	0.6931	69.31%
CYP inhibitory promiscuity	-	0.8645	86.45%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.7258	72.58%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.9405	94.05%
Skin irritation	-	0.8304	83.04%
Skin corrosion	-	0.9518	95.18%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8583	85.83%
Micronuclear	-	0.6541	65.41%
Hepatotoxicity	-	0.7771	77.71%
skin sensitisation	-	0.8811	88.11%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.9241	92.41%
Acute Oral Toxicity (c)	III	0.8103	81.03%
Estrogen receptor binding	+	0.8048	80.48%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.5682	56.82%
Glucocorticoid receptor binding	+	0.5853	58.53%
Aromatase binding	-	0.4947	49.47%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.8022	80.22%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	-	0.6355	63.55%

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	99.43%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.02%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.54%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.83%	91.11%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	94.39%	86.92%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.35%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.77%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.73%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.91%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.01%	95.89%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.66%	89.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.61%	96.00%
CHEMBL5555	O00767	Acyl-CoA desaturase	84.68%	97.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.08%	100.00%
CHEMBL1255126	O15151	Protein Mdm4	83.10%	90.20%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.91%	82.50%
CHEMBL3401	O75469	Pregnane X receptor	81.94%	94.73%
CHEMBL4581	P52732	Kinesin-like protein 1	81.81%	93.18%
CHEMBL2535	P11166	Glucose transporter	80.89%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.79%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.73%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.70%	92.62%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.63%	97.36%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.15%	99.15%

Plants that contains it

• Pinus massoniana

Cross-Links

• PubChem: 163070897
• LOTUS: LTS0185589
• wikiData: Q104914440