(1R,2R,3R,9S,10S,17S)-3-[(2R,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-5-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol

Details

• Internal ID: 43721769-eb50-42e6-b4e9-ca7d61734353
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: (1R,2R,3R,9S,10S,17S)-3-[(2R,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-5-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol
• SMILES (Canonical): C1=CC(=CC=C1C2C3C(C4=C(C=C(C=C4O)O)C5C(OC6=C5C3=C(C2C7=CC8=C(C(=C7)OC9C(C(C(C(O9)CO)O)O)O)OC(C8C1=CC(=CC(=C1)O)O)C1=CC=C(C=C1)O)C(=C6)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O
• SMILES (Isomeric): C1=CC(=CC=C1[C@@H]2[C@@H]3[C@H](C4=C(C=C(C=C4O)O)[C@@H]5[C@H](OC6=C5C3=C([C@H]2C7=CC8=C(C(=C7)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]([C@H]8C1=CC(=CC(=C1)O)O)C1=CC=C(C=C1)O)C(=C6)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O
• InChI: InChI=1S/C62H52O17/c63-25-45-56(73)57(74)58(75)62(78-45)77-44-20-31(19-40-46(30-17-36(68)21-37(69)18-30)59(79-61(40)44)28-5-13-34(66)14-6-28)49-47(26-1-9-32(64)10-2-26)54-48(27-3-11-33(65)12-4-27)50-39(22-38(70)23-41(50)71)51-53-43(24-42(72)52(49)55(53)54)76-60(51)29-7-15-35(67)16-8-29/h1-24,45-49,51,54,56-60,62-75H,25H2/t45-,46+,47+,48+,49+,51+,54-,56-,57+,58-,59+,60-,62-/m1/s1
• InChI Key: WFUXCNKDJDHZQF-QBJZPYBASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₂H₅₂O₁₇
• Molecular Weight: 1069.10 g/mol
• Exact Mass: 1068.32045019 g/mol
• Topological Polar Surface Area (TPSA): 300.00 Ų
• XlogP: 7.30

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	98.64%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.71%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.99%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.32%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	90.20%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.15%	89.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	88.51%	93.10%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.84%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.70%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.59%	99.17%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	84.15%	97.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.09%	89.62%
CHEMBL226	P30542	Adenosine A1 receptor	82.96%	95.93%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	82.94%	85.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.02%	95.83%
CHEMBL3194	P02766	Transthyretin	81.25%	90.71%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	81.13%	89.44%

Plants that contains it

• Cotylelobium lanceolatum

Cross-Links

• PubChem: 154497656
• LOTUS: LTS0225473
• wikiData: Q105304212