(2R,3R,10S,11S,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-20-oxahexacyclo[16.6.1.02,10.04,9.012,17.021,25]pentacosa-1(25),4(9),5,7,12(17),13,15,21,23-nonaene-5,13,15,23-tetrol

Details

• Internal ID: a5ccd31a-903b-4689-bb30-86f533e9179c
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: (2R,3R,10S,11S,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-20-oxahexacyclo[16.6.1.02,10.04,9.012,17.021,25]pentacosa-1(25),4(9),5,7,12(17),13,15,21,23-nonaene-5,13,15,23-tetrol
• SMILES (Canonical): C1=CC(=CC=C1C2C3C(C(C4=C(C=C(C=C4O)O)C5C(OC6=CC(=CC3=C56)O)C7=CC=C(C=C7)O)C8=CC=C(C=C8)O)C9=C2C(=CC(=C9)OC1C(C(C(C(O1)CO)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1[C@H]2[C@H]3[C@@H]([C@H](C4=C(C=C(C=C4O)O)[C@@H]5[C@H](OC6=CC(=CC3=C56)O)C7=CC=C(C=C7)O)C8=CC=C(C=C8)O)C9=C2C(=CC(=C9)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O
• InChI: InChI=1S/C48H42O14/c49-19-35-44(57)45(58)46(59)48(62-35)60-28-17-31-39(33(56)18-28)37(21-3-9-24(51)10-4-21)41-30-14-27(54)16-34-40(30)43(47(61-34)22-5-11-25(52)12-6-22)29-13-26(53)15-32(55)38(29)36(42(31)41)20-1-7-23(50)8-2-20/h1-18,35-37,41-59H,19H2/t35-,36+,37-,41+,42-,43+,44-,45+,46-,47-,48-/m1/s1
• InChI Key: BSNDXZQSVIPQKG-FSWJRTEZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₄₂O₁₄
• Molecular Weight: 842.80 g/mol
• Exact Mass: 842.25745601 g/mol
• Topological Polar Surface Area (TPSA): 250.00 Ų
• XlogP: 5.00

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	99.52%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.24%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.79%	99.15%
CHEMBL226	P30542	Adenosine A1 receptor	91.29%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.96%	97.09%
CHEMBL2581	P07339	Cathepsin D	90.68%	98.95%
CHEMBL4208	P20618	Proteasome component C5	89.54%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.29%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.58%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	87.48%	94.73%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.17%	97.33%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.69%	95.78%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.12%	97.36%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.87%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.22%	95.89%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.52%	85.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.02%	95.89%

Plants that contains it

• Leonurus glaucescens
• Marrubium velutinum
• Stachys byzantina
• Vatica pauciflora

Cross-Links

• PubChem: 21674277
• LOTUS: LTS0209938
• wikiData: Q82906136