(1S,2S,3S,9S,10R,17R)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-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
| Internal ID | 98d9c00b-b1a1-477a-8930-a0d658f5df88 |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | (1S,2S,3S,9S,10R,17R)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-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)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)O)C(=C6)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O |
| InChI | InChI=1S/C56H42O12/c57-30-9-1-25(2-10-30)44-47-38(20-36(63)22-40(47)65)50-52-43(68-56(50)28-7-15-33(60)16-8-28)24-41(66)51-49(45(53(44)54(51)52)26-3-11-31(58)12-4-26)39-21-37(64)23-42-48(39)46(29-17-34(61)19-35(62)18-29)55(67-42)27-5-13-32(59)14-6-27/h1-24,44-46,49-50,53,55-66H/t44-,45-,46+,49-,50-,53-,55-,56-/m1/s1 |
| InChI Key | VOANMQWFRWOKSM-VCSWCQBYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C56H42O12 |
| Molecular Weight | 906.90 g/mol |
| Exact Mass | 906.26762677 g/mol |
| Topological Polar Surface Area (TPSA) | 221.00 Ų |
| XlogP | 9.10 |
| There are no found synonyms. |
![2D Structure of (1S,2S,3S,9S,10R,17R)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-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](https://plantaedb.com/storage/docs/compounds/2023/11/91c21f90-85e1-11ee-9813-3f70a3d745ef.jpg "2D Structure of (1S,2S,3S,9S,10R,17R)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-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")
| 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 | 97.82% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.17% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.20% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.46% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.31% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.25% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.79% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.17% | 96.09% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.55% | 97.33% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 81.48% | 91.23% |
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.
| Vitis vinifera |
| PubChem | 162962425 |
| LOTUS | LTS0227026 |
| wikiData | Q105290068 |