(1R,2R)-1-(1,3-benzodioxol-5-yl)-2-[4-[(2S,3R,4R,5S)-5-[4-[(1R,2S)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol

Details

• Internal ID: d31b4856-2be7-4862-b879-ccc1e5bdbb0b
• Taxonomy: Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 7,7-epoxylignans
• IUPAC Name: (1R,2R)-1-(1,3-benzodioxol-5-yl)-2-[4-[(2S,3R,4R,5S)-5-[4-[(1R,2S)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol
• SMILES (Canonical): CC1C(C(OC1C2=CC(=C(C=C2)OC(C)C(C3=CC4=C(C=C3)OCO4)O)OC)C5=CC(=C(C=C5)OC(C)C(C6=CC(=C(C=C6)OC)OC)O)OC)C
• SMILES (Isomeric): C[C@@H]1[C@H]([C@H](O[C@@H]1C2=CC(=C(C=C2)O[C@H](C)[C@@H](C3=CC4=C(C=C3)OCO4)O)OC)C5=CC(=C(C=C5)O[C@@H](C)[C@@H](C6=CC(=C(C=C6)OC)OC)O)OC)C
• InChI: InChI=1S/C41H48O11/c1-22-23(2)41(29-12-16-33(36(20-29)47-8)51-25(4)39(43)27-10-14-31-37(18-27)49-21-48-31)52-40(22)28-11-15-32(35(19-28)46-7)50-24(3)38(42)26-9-13-30(44-5)34(17-26)45-6/h9-20,22-25,38-43H,21H2,1-8H3/t22-,23-,24+,25-,38+,39+,40+,41+/m1/s1
• InChI Key: GSWZMFDCPMPHDL-ZFZSDCMZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₄₈O₁₁
• Molecular Weight: 716.80 g/mol
• Exact Mass: 716.31966234 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 6.70

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.61%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.98%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.96%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.37%	98.95%
CHEMBL4208	P20618	Proteasome component C5	91.81%	90.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	91.67%	89.62%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	90.73%	94.80%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.13%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.67%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.90%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.73%	97.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.59%	94.45%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	88.43%	96.86%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.11%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.74%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.79%	95.89%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	86.23%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.04%	89.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.50%	92.62%
CHEMBL2535	P11166	Glucose transporter	84.32%	98.75%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	82.93%	82.67%
CHEMBL3401	O75469	Pregnane X receptor	82.10%	94.73%
CHEMBL3438	Q05513	Protein kinase C zeta	81.35%	88.48%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.25%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.68%	89.00%

Plants that contains it

• Saururus chinensis

Cross-Links

• PubChem: 163008541
• LOTUS: LTS0070262
• wikiData: Q105018119