(1S,2R,3R,9S,10S,17S)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-6-[(S)-[(1R,2S,3S)-2-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-4,6-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]-(4-hydroxyphenyl)methyl]-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: 7c0d0008-cfaf-4f66-9859-af86fcbc0479
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: (1S,2R,3R,9S,10S,17S)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-6-[(S)-[(1R,2S,3S)-2-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-4,6-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]-(4-hydroxyphenyl)methyl]-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
• InChI: InChI=1S/C98H74O21/c99-52-15-1-43(2-16-52)75-81-67(35-63(110)39-71(81)114)85(86(75)69-37-65(112)41-73-83(69)79(50-29-59(106)33-60(107)30-50)95(117-73)47-9-23-56(103)24-10-47)78(46-7-21-55(102)22-8-46)93-94(116)91-87(70-38-66(113)42-74-84(70)80(51-31-61(108)34-62(109)32-51)96(118-74)48-11-25-57(104)26-12-48)77(45-5-19-54(101)20-6-45)89-76(44-3-17-53(100)18-4-44)82-68(36-64(111)40-72(82)115)88-92(90(89)91)98(93)119-97(88)49-13-27-58(105)28-14-49/h1-42,75-80,85-89,95-97,99-116H/t75-,76-,77-,78+,79+,80+,85-,86+,87-,88-,89+,95-,96-,97+/m0/s1
• InChI Key: QHJIRCBRECLORK-MSRYHSABSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉₈H₇₄O₂₁
• Molecular Weight: 1587.60 g/mol
• Exact Mass: 1587.47561420 g/mol
• Topological Polar Surface Area (TPSA): 392.00 Ų
• XlogP: 16.00

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	99.18%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.92%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.62%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.97%	93.40%
CHEMBL2581	P07339	Cathepsin D	91.44%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.35%	89.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	88.79%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.93%	94.45%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	87.54%	89.44%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	86.94%	97.23%
CHEMBL3401	O75469	Pregnane X receptor	86.85%	94.73%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	86.49%	97.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.52%	95.56%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	84.08%	83.10%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.55%	89.62%
CHEMBL4422	O14842	Free fatty acid receptor 1	82.34%	93.33%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.85%	85.11%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.74%	85.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.58%	90.71%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.50%	93.99%

Plants that contains it

• Vatica pauciflora

Cross-Links

• PubChem: 16153925
• LOTUS: LTS0125418
• wikiData: Q105220961