(1S,2R,3R,9S,10S,17S)-3-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-3-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-4-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: 74c91db7-db82-4990-b591-2df384167ee3
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: (1S,2R,3R,9S,10S,17S)-3-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-3-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-4-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=C8C(C(OC8=CC(=C7)O)C9=CC=C(C=C9)O)C1=CC(=CC(=C1)OC1C(C(C(C(O1)CO)O)O)O)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=C8[C@H]([C@@H](OC8=CC(=C7)O)C9=CC=C(C=C9)O)C1=CC(=CC(=C1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C(=C6)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O
• InChI: InChI=1S/C62H52O17/c63-25-45-57(73)58(74)59(75)62(79-45)76-38-18-30(17-35(68)19-38)48-50-40(21-37(70)23-43(50)77-60(48)28-5-13-33(66)14-6-28)51-47(27-3-11-32(65)12-4-27)55-46(26-1-9-31(64)10-2-26)49-39(20-36(69)22-41(49)71)52-54-44(24-42(72)53(51)56(54)55)78-61(52)29-7-15-34(67)16-8-29/h1-24,45-48,51-52,55,57-75H,25H2/t45-,46+,47+,48-,51+,52+,55-,57-,58+,59-,60+,61-,62-/m1/s1
• InChI Key: LBHGUSIUQVPOKJ-YNTSJXIYSA-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	99.41%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	94.19%	95.93%
CHEMBL2581	P07339	Cathepsin D	93.85%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.80%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	92.58%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.42%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.98%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.96%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.57%	97.36%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	87.46%	97.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.88%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.09%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.26%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.67%	94.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	82.57%	85.00%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	81.97%	85.49%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162981836
• LOTUS: LTS0121043
• wikiData: Q105149262