(2R,3R,10S,11S,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-5-[(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-7,13,15,23-tetrol

Details

• Internal ID: 025b36ab-fa8f-416e-a823-5cbc0dc1836d
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: (2R,3R,10S,11S,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-5-[(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-7,13,15,23-tetrol
• SMILES (Canonical): C1=CC(=CC=C1C2C3C(C(C4=C3C=C(C=C4OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC=C(C=C6)O)C7=C8C(C(OC8=CC(=C7)O)C9=CC=C(C=C9)O)C1=C2C(=CC(=C1)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1[C@@H]2[C@@H]3[C@H]([C@@H](C4=C3C=C(C=C4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC=C(C=C6)O)C7=C8[C@@H]([C@H](OC8=CC(=C7)O)C9=CC=C(C=C9)O)C1=C2C(=CC(=C1)O)O)O
• InChI: InChI=1S/C48H42O14/c49-19-35-44(57)45(58)46(59)48(62-35)61-34-18-28(55)14-30-39(34)37(21-3-9-24(51)10-4-21)42-31-15-27(54)17-33-40(31)43(47(60-33)22-5-11-25(52)12-6-22)29-13-26(53)16-32(56)38(29)36(41(30)42)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: GXFQSZARSVJDKW-XQJGVNTDSA-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	99.33%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.42%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	94.19%	83.82%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.06%	99.15%
CHEMBL2581	P07339	Cathepsin D	89.56%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	87.86%	95.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.85%	99.17%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	87.82%	95.78%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.68%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	87.40%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.15%	89.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.23%	97.33%
CHEMBL4208	P20618	Proteasome component C5	83.73%	90.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.27%	97.36%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.59%	89.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.62%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.61%	94.00%
CHEMBL3194	P02766	Transthyretin	81.28%	90.71%

Plants that contains it

• Vatica pauciflora

Cross-Links

• PubChem: 21674276
• LOTUS: LTS0222763
• wikiData: Q105023042