1,14-Dihydroxy-9-(4-hydroxyphenyl)-22-phenyl-2,15-dioxaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaene-27,28-dione
| Internal ID | 599e883f-f443-4cf0-b423-974c191a06e3 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans |
| IUPAC Name | 1,14-dihydroxy-9-(4-hydroxyphenyl)-22-phenyl-2,15-dioxaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaene-27,28-dione |
| SMILES (Canonical) | C1=CC=C(C=C1)C2=C3C4=C(C=C2)C=CC5=C4C6C7C8=C(C=CC9=C8C(=C(C=C9)C1=CC=C(C=C1)O)C(=O)C7(O5)O)OC6(C3=O)O |
| SMILES (Isomeric) | C1=CC=C(C=C1)C2=C3C4=C(C=C2)C=CC5=C4C6C7C8=C(C=CC9=C8C(=C(C=C9)C1=CC=C(C=C1)O)C(=O)C7(O5)O)OC6(C3=O)O |
| InChI | InChI=1S/C38H22O7/c39-22-12-6-19(7-13-22)24-15-9-21-11-17-26-32-28(21)30(24)36(41)38(43)34(32)33-31-25(45-38)16-10-20-8-14-23(18-4-2-1-3-5-18)29(27(20)31)35(40)37(33,42)44-26/h1-17,33-34,39,42-43H |
| InChI Key | XZCJFUARCWOJON-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H22O7 |
| Molecular Weight | 590.60 g/mol |
| Exact Mass | 590.13655304 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 6.30 |
| There are no found synonyms. |
![2D Structure of 1,14-Dihydroxy-9-(4-hydroxyphenyl)-22-phenyl-2,15-dioxaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaene-27,28-dione](https://plantaedb.com/storage/docs/compounds/2023/11/95780f80-857e-11ee-937c-dd835015e06e.jpg "2D Structure of 1,14-Dihydroxy-9-(4-hydroxyphenyl)-22-phenyl-2,15-dioxaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaene-27,28-dione")
| 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 | 98.84% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.66% | 98.95% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 94.92% | 98.35% |
| CHEMBL240 | Q12809 | HERG | 94.78% | 89.76% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 92.19% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.01% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.97% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.56% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.27% | 86.33% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.17% | 91.71% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.16% | 85.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.37% | 99.15% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.60% | 94.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.53% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.12% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.79% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.32% | 95.50% |
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.
| Musa acuminata |
| PubChem | 101223813 |
| LOTUS | LTS0077467 |
| wikiData | Q105344849 |