(1R,4R,5R,11R,15R,16R,22R)-4,15-bis(3,5-dihydroxyphenyl)-16-[(2R,3S)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,11,22-tris(4-hydroxyphenyl)-6,17-dioxahexacyclo[10.9.1.02,10.03,7.013,21.014,18]docosa-2(10),3(7),8,13(21),14(18),19-hexaene-9,20-diol

Details

• Internal ID: 586a34ee-7136-4666-b263-ee77adabc5cd
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: (1R,4R,5R,11R,15R,16R,22R)-4,15-bis(3,5-dihydroxyphenyl)-16-[(2R,3S)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,11,22-tris(4-hydroxyphenyl)-6,17-dioxahexacyclo[10.9.1.02,10.03,7.013,21.014,18]docosa-2(10),3(7),8,13(21),14(18),19-hexaene-9,20-diol
• SMILES (Canonical): C1=CC(=CC=C1C2C3C(C4=C(C2C5=C3C6=C(C=C5O)OC(C6C7=CC(=CC(=C7)O)O)C8=CC9=C(C=C8)OC(C9C1=C2C(C(OC2=CC(=C1)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)C1=CC=C(C=C1)O)C1=C(C=C4O)OC(C1C1=CC(=CC(=C1)O)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]3C4=C(C2[C@@H](C5=C3C6=C(C=C5O)O[C@H]([C@@H]6C7=CC(=CC(=C7)O)O)C8=CC=C(C=C8)O)C9=CC=C(C=C9)O)C1=C(C=C4O)O[C@H]([C@@H]1C1=CC(=CC(=C1)O)O)C1=CC2=C(C=C1)O[C@H]([C@H]2C1=C2[C@@H]([C@H](OC2=CC(=C1)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)C1=CC=C(C=C1)O)O
• InChI: InChI=1S/C84H62O18/c85-46-12-1-37(2-13-46)66-73-60(97)35-64-75(69(44-25-53(92)31-54(93)26-44)82(101-64)40-7-18-49(88)19-8-40)79(73)78-67(38-3-14-47(86)15-4-38)77(66)80-74(78)61(98)36-65-76(80)70(45-27-55(94)32-56(95)28-45)84(102-65)42-11-22-62-58(29-42)71(83(99-62)41-9-20-50(89)21-10-41)59-33-57(96)34-63-72(59)68(43-23-51(90)30-52(91)24-43)81(100-63)39-5-16-48(87)17-6-39/h1-36,66-71,77-78,81-98H/t66-,67-,68+,69-,70-,71-,77?,78+,81-,82+,83+,84+/m1/s1
• InChI Key: UWVJBUUPORTNLH-JBVPZGINSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈₄H₆₂O₁₈
• Molecular Weight: 1359.40 g/mol
• Exact Mass: 1358.39361512 g/mol
• Topological Polar Surface Area (TPSA): 320.00 Ų
• XlogP: 13.70

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	97.76%	91.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.87%	93.40%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.34%	99.15%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	90.76%	93.10%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.07%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.59%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.50%	95.56%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	86.60%	90.93%
CHEMBL2581	P07339	Cathepsin D	85.96%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	85.51%	94.73%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	84.30%	89.44%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.56%	97.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.13%	94.45%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.58%	85.00%

Plants that contains it

• Upuna borneensis

Cross-Links

• PubChem: 163192028
• LOTUS: LTS0033182
• wikiData: Q105280572