5-[(1S,2R,3R,4R)-4-[(2S,3S)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,3-bis(4-hydroxyphenyl)cyclopentyl]benzene-1,3-diol

Details

• Internal ID: 7815c2a0-218f-42ba-b9f7-10f4483dcd19
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 5-[(1S,2R,3R,4R)-4-[(2S,3S)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,3-bis(4-hydroxyphenyl)cyclopentyl]benzene-1,3-diol
• SMILES (Canonical): C1C(C(C(C1C2=C3C(C(OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=C6C(C(OC6=CC(=C5)O)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)C9=CC=C(C=C9)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O
• SMILES (Isomeric): C1[C@@H]([C@H]([C@@H]([C@@H]1C2=C3[C@@H]([C@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=C6[C@H]([C@@H](OC6=CC(=C5)O)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)C9=CC=C(C=C9)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O
• InChI: InChI=1S/C57H46O12/c58-34-9-1-28(2-10-34)50-44(32-17-38(62)21-39(63)18-32)27-46(51(50)29-3-11-35(59)12-4-29)45-23-42(66)25-48-53(45)55(57(69-48)31-7-15-37(61)16-8-31)47-24-43(67)26-49-54(47)52(33-19-40(64)22-41(65)20-33)56(68-49)30-5-13-36(60)14-6-30/h1-26,44,46,50-52,55-67H,27H2/t44-,46+,50-,51-,52-,55+,56+,57-/m1/s1
• InChI Key: RTUJDMYZCZLMFY-IPKWSGIPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₄₆O₁₂
• Molecular Weight: 923.00 g/mol
• Exact Mass: 922.29892690 g/mol
• Topological Polar Surface Area (TPSA): 221.00 Ų
• XlogP: 10.00

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	97.50%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.52%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.60%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.17%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.45%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.27%	95.56%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	86.06%	97.23%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.68%	93.10%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.85%	93.40%
CHEMBL226	P30542	Adenosine A1 receptor	83.18%	95.93%
CHEMBL242	Q92731	Estrogen receptor beta	82.95%	98.35%
CHEMBL206	P03372	Estrogen receptor alpha	82.89%	97.64%
CHEMBL4208	P20618	Proteasome component C5	82.82%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.86%	94.45%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.24%	97.33%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.78%	100.00%

Plants that contains it

• Caragana sinica

Cross-Links

• PubChem: 163187069
• LOTUS: LTS0125656
• wikiData: Q105245414