(2S,3R,4S,5S,6R)-2-[4-[(2S)-2-[4-[(2R,3R,4R,5S)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenoxy]propyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 94413223-a5c2-4414-9115-3deef3b9742d
• Taxonomy: Lignans, neolignans and related compounds > Lignan glycosides
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[4-[(2S)-2-[4-[(2R,3R,4R,5S)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenoxy]propyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(OC1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC(C)CC4=CC(=C(C(=C4)OC)OC5C(C(C(C(O5)CO)O)O)O)OC)OC)C
• SMILES (Isomeric): C[C@@H]1[C@H]([C@@H](O[C@@H]1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)O[C@@H](C)CC4=CC(=C(C(=C4)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)OC)C
• InChI: InChI=1S/C40H54O15/c1-19(11-22-12-25(45-4)39(26(13-22)46-5)55-40-34(44)33(43)32(42)31(18-41)53-40)52-38-29(49-8)16-24(17-30(38)50-9)36-21(3)20(2)35(54-36)23-14-27(47-6)37(51-10)28(15-23)48-7/h12-17,19-21,31-36,40-44H,11,18H2,1-10H3/t19-,20+,21+,31+,32+,33-,34+,35-,36+,40-/m0/s1
• InChI Key: CFECAYJMAJRTKH-BBQKVCGDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₄O₁₅
• Molecular Weight: 774.80 g/mol
• Exact Mass: 774.34627101 g/mol
• Topological Polar Surface Area (TPSA): 182.00 Ų
• XlogP: 4.50

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	98.96%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.69%	85.14%
CHEMBL2581	P07339	Cathepsin D	95.63%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.48%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.13%	99.17%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	91.25%	89.44%
CHEMBL4302	P08183	P-glycoprotein 1	90.58%	92.98%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.00%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.77%	96.61%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.00%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.30%	97.14%
CHEMBL3401	O75469	Pregnane X receptor	82.65%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.55%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.22%	92.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.05%	95.50%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.93%	89.62%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.73%	93.56%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	81.05%	97.88%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.90%	86.92%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.90%	96.00%
CHEMBL2535	P11166	Glucose transporter	80.18%	98.75%

Plants that contains it

• Bonamia spectabilis

Cross-Links

• PubChem: 162926354
• LOTUS: LTS0209551
• wikiData: Q104956421