(1R,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
Internal ID | 59cf55cf-9c72-40dc-bd67-3fa973bce074 |
Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
IUPAC Name | (1R,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-GUVRGLRQSA-N |
Popularity | 0 references in papers |
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 |
There are no found synonyms. |
![2D Structure of (1R,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 2D Structure of (1R,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](https://plantaedb.com/storage/docs/compounds/2023/11/ca9f69b0-8702-11ee-a357-75b5a782239a.jpg)
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
Proven Targets:
CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
---|---|---|---|---|---|
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% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
Cotylelobium lanceolatum |
PubChem | 21606278 |
LOTUS | LTS0026328 |
wikiData | Q105232746 |