(1R,14R,21S,22S)-21,22-dihydroxy-18-[2-(4-methoxyphenyl)ethyl]-8-(2-phenylethyl)-2,9,13,19-tetraoxapentacyclo[12.7.1.03,12.05,10.015,20]docosa-3(12),4,7,10,15(20),17-hexaene-6,16-dione
| Internal ID | 1882acef-ca70-4416-b68c-c03c3e6a71c7 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | (1R,14R,21S,22S)-21,22-dihydroxy-18-[2-(4-methoxyphenyl)ethyl]-8-(2-phenylethyl)-2,9,13,19-tetraoxapentacyclo[12.7.1.03,12.05,10.015,20]docosa-3(12),4,7,10,15(20),17-hexaene-6,16-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H30O9/c1-40-21-11-7-20(8-12-21)10-14-23-16-26(37)30-33(42-23)31(38)35-32(39)34(30)43-29-18-27-24(17-28(29)44-35)25(36)15-22(41-27)13-9-19-5-3-2-4-6-19/h2-8,11-12,15-18,31-32,34-35,38-39H,9-10,13-14H2,1H3/t31-,32+,34-,35+/m1/s1 |
| InChI Key | HRNUVHBMKHQEDK-YUCYNTTPSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C35H30O9 |
| Molecular Weight | 594.60 g/mol |
| Exact Mass | 594.18898253 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of (1R,14R,21S,22S)-21,22-dihydroxy-18-[2-(4-methoxyphenyl)ethyl]-8-(2-phenylethyl)-2,9,13,19-tetraoxapentacyclo[12.7.1.03,12.05,10.015,20]docosa-3(12),4,7,10,15(20),17-hexaene-6,16-dione](https://plantaedb.com/storage/docs/compounds/2023/11/ee0ad690-8765-11ee-8bdf-95bab2ec93dd.jpg "2D Structure of (1R,14R,21S,22S)-21,22-dihydroxy-18-[2-(4-methoxyphenyl)ethyl]-8-(2-phenylethyl)-2,9,13,19-tetraoxapentacyclo[12.7.1.03,12.05,10.015,20]docosa-3(12),4,7,10,15(20),17-hexaene-6,16-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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.90% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.34% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.48% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.90% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.32% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.96% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.23% | 92.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.88% | 95.50% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.51% | 86.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.23% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.25% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.08% | 94.00% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 86.26% | 92.67% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.55% | 93.99% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.10% | 83.82% |
| CHEMBL1741221 | Q9Y4P1 | Cysteine protease ATG4B | 83.30% | 87.50% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.82% | 93.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.72% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.68% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.19% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.41% | 85.14% |
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.
| There are no matching plants. |
| PubChem | 163061046 |
| LOTUS | LTS0187334 |
| wikiData | Q105032745 |