(1S,2R,3R,9S,10S,17S)-2,9,17-tris(4-hydroxyphenyl)-3-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-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: 31e66ab3-c89b-49a5-ace3-b34216ca1088
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: (1S,2R,3R,9S,10S,17S)-2,9,17-tris(4-hydroxyphenyl)-3-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-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=CC(=CC(=C7)OC8C(C(C(C(O8)CO)O)O)O)O)C(=C6)O)C9=CC=C(C=C9)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=CC(=CC(=C7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C(=C6)O)C9=CC=C(C=C9)O)C1=CC=C(C=C1)O)O
• InChI: InChI=1S/C48H42O14/c49-19-34-44(57)45(58)46(59)48(62-34)60-29-14-23(13-27(53)15-29)37-35(20-1-7-24(50)8-2-20)42-36(21-3-9-25(51)10-4-21)38-30(16-28(54)17-31(38)55)39-41-33(18-32(56)40(37)43(41)42)61-47(39)22-5-11-26(52)12-6-22/h1-18,34-37,39,42,44-59H,19H2/t34-,35+,36+,37+,39+,42+,44-,45+,46-,47-,48-/m1/s1
• InChI Key: RANYCRBQZGEUTN-QHXOXVOZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₄₂O₁₄
• Molecular Weight: 842.80 g/mol
• Exact Mass: 842.25745601 g/mol
• Topological Polar Surface Area (TPSA): 250.00 Ų
• XlogP: 5.00

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	99.33%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.54%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	92.43%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.37%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.25%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	92.22%	95.93%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.83%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.68%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.09%	95.56%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	84.54%	97.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.97%	99.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.76%	97.36%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.46%	94.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.07%	95.83%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.03%	95.89%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.69%	86.92%

Plants that contains it

• Cotylelobium lanceolatum

Cross-Links

• PubChem: 101393391
• LOTUS: LTS0160895
• wikiData: Q105232750