(1R,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-[[(3R,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]propane-1,3-diol

Details

• Internal ID: b7d09973-7d02-4c42-9834-6dbdf0f51bc1
• Taxonomy: Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 7,9-epoxylignans
• IUPAC Name: (1R,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-[[(3R,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]propane-1,3-diol
• SMILES (Canonical): COC1=C(C=CC(=C1)CC2COC(C2CO)C3=CC(=C(C=C3)O)OC)OC(CO)C(C4=CC(=C(C=C4)O)OC)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)C[C@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)O[C@H](CO)[C@@H](C4=CC(=C(C=C4)O)OC)O
• InChI: InChI=1S/C30H36O10/c1-36-25-12-18(5-7-22(25)33)29(35)28(15-32)40-24-9-4-17(11-27(24)38-3)10-20-16-39-30(21(20)14-31)19-6-8-23(34)26(13-19)37-2/h4-9,11-13,20-21,28-35H,10,14-16H2,1-3H3/t20-,21-,28+,29+,30+/m0/s1
• InChI Key: HWOVOVPIJPKUFP-JMSSLMJNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₆O₁₀
• Molecular Weight: 556.60 g/mol
• Exact Mass: 556.23084734 g/mol
• Topological Polar Surface Area (TPSA): 147.00 Ų
• XlogP: 2.60

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

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	99.22%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.76%	85.14%
CHEMBL2581	P07339	Cathepsin D	97.08%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.90%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.98%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.08%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.60%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.09%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.80%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.37%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.81%	92.62%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	87.78%	85.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.48%	89.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.13%	86.92%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.87%	97.14%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.68%	89.62%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.87%	95.89%
CHEMBL5555	O00767	Acyl-CoA desaturase	84.60%	97.50%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.31%	100.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.09%	99.15%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	81.39%	97.31%
CHEMBL4208	P20618	Proteasome component C5	81.37%	90.00%
CHEMBL2535	P11166	Glucose transporter	81.03%	98.75%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.01%	92.88%

Plants that contains it

• Ehretia matthewii

Cross-Links

• PubChem: 162891500
• LOTUS: LTS0184505
• wikiData: Q105034756