(1R,5S,13R)-1,9,17,19-tetrahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-21-one
| Internal ID | e041b35e-55c6-4770-8304-f37c88cbd487 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids |
| IUPAC Name | (1R,5S,13R)-1,9,17,19-tetrahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-21-one |
| SMILES (Canonical) | C1CC2=C(C3=C(C=C2O)OC4(C3(C(=O)C5=C(C=C(C=C5O4)O)O)O)C6=CC=C(C=C6)O)OC1C7=CC=C(C=C7)O |
| SMILES (Isomeric) | C1CC2=C(C3=C(C=C2O)O[C@]4([C@@]3(C(=O)C5=C(C=C(C=C5O4)O)O)O)C6=CC=C(C=C6)O)O[C@@H]1C7=CC=C(C=C7)O |
| InChI | InChI=1S/C30H22O10/c31-16-5-1-14(2-6-16)22-10-9-19-20(34)13-24-26(27(19)38-22)29(37)28(36)25-21(35)11-18(33)12-23(25)39-30(29,40-24)15-3-7-17(32)8-4-15/h1-8,11-13,22,31-35,37H,9-10H2/t22-,29+,30-/m0/s1 |
| InChI Key | KVPJDVHJFGPPAB-KBTGMKBMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H22O10 |
| Molecular Weight | 542.50 g/mol |
| Exact Mass | 542.12129689 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 4.20 |
| There are no found synonyms. |
![2D Structure of (1R,5S,13R)-1,9,17,19-tetrahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-21-one](https://plantaedb.com/storage/docs/compounds/2023/11/29ab7210-83d0-11ee-b0cc-43a3e12256b3.jpg "2D Structure of (1R,5S,13R)-1,9,17,19-tetrahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-21-one")
| 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 | 99.32% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 96.96% | 93.40% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.58% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.64% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.64% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.29% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.47% | 89.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 92.04% | 85.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.00% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.55% | 99.23% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 86.49% | 96.12% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 86.19% | 95.78% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 85.52% | 85.00% |
| CHEMBL3194 | P02766 | Transthyretin | 85.24% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.13% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.09% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.46% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.64% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.64% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.53% | 96.38% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 83.13% | 82.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.09% | 92.94% |
| CHEMBL238 | Q01959 | Dopamine transporter | 82.77% | 95.88% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 82.39% | 95.62% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.31% | 93.04% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.20% | 90.93% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.20% | 98.75% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.48% | 89.67% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.20% | 91.19% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 80.06% | 92.50% |
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.
| Daphne odora |
| PubChem | 162938069 |
| LOTUS | LTS0165616 |
| wikiData | Q105146645 |