(2R,3R,4S,5S,6R)-2-[[(2S,3R)-2-[4-[(1R,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 6b66d784-de08-4768-9a58-50811b55f40a
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(2S,3R)-2-[4-[(1R,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): COC1=CC(=CC2=C1OC(C2COC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C(=C4)OC)OC(CO)C(C5=CC(=C(C=C5)O)OC)O)OC)C=CCO
• SMILES (Isomeric): COC1=CC(=CC2=C1O[C@@H]([C@H]2CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C(=C4)OC)O[C@@H](CO)[C@@H](C5=CC(=C(C=C5)O)OC)O)OC)/C=C/CO
• InChI: InChI=1S/C37H46O16/c1-46-24-12-19(7-8-23(24)41)30(42)28(15-39)51-36-26(48-3)13-20(14-27(36)49-4)34-22(17-50-37-33(45)32(44)31(43)29(16-40)52-37)21-10-18(6-5-9-38)11-25(47-2)35(21)53-34/h5-8,10-14,22,28-34,37-45H,9,15-17H2,1-4H3/b6-5+/t22-,28-,29+,30+,31+,32-,33+,34+,37+/m0/s1
• InChI Key: WMRGZRXKBZGTEN-CRYXERDDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₄₆O₁₆
• Molecular Weight: 746.70 g/mol
• Exact Mass: 746.27858538 g/mol
• Topological Polar Surface Area (TPSA): 236.00 Ų
• XlogP: 0.50

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.08%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.26%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.63%	85.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.76%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.20%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	93.98%	89.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.52%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	92.18%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.85%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.55%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.92%	86.33%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	85.65%	100.00%
CHEMBL2581	P07339	Cathepsin D	83.84%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.12%	86.92%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.36%	91.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.09%	97.09%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.03%	95.83%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.77%	94.08%
CHEMBL4208	P20618	Proteasome component C5	80.10%	90.00%

Plants that contains it

• Alangium premnifolium

Cross-Links

• PubChem: 102316555
• LOTUS: LTS0081437
• wikiData: Q105308795