(1R,12S,13R,16R)-7-hydroxy-5-methoxy-15,15-dimethyl-4-(2-methylbut-3-en-2-yl)-13-(3-methylbut-2-enyl)-2,14-dioxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3(8),4,6,10-tetraene-9,18-dione
| Internal ID | 324a0815-4af6-4992-b7c3-b80bebcf3073 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | (1R,12S,13R,16R)-7-hydroxy-5-methoxy-15,15-dimethyl-4-(2-methylbut-3-en-2-yl)-13-(3-methylbut-2-enyl)-2,14-dioxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3(8),4,6,10-tetraene-9,18-dione |
| SMILES (Canonical) | CC(=CCC12C3C=C4C(=O)C5=C(C(=C(C=C5O)OC)C(C)(C)C=C)OC4(C1=O)CC3C(O2)(C)C)C |
| SMILES (Isomeric) | CC(=CC[C@@]12[C@H]3C=C4C(=O)C5=C(C(=C(C=C5O)OC)C(C)(C)C=C)O[C@]4(C1=O)C[C@H]3C(O2)(C)C)C |
| InChI | InChI=1S/C29H34O6/c1-9-26(4,5)22-20(33-8)13-19(30)21-23(31)17-12-16-18-14-29(17,34-24(21)22)25(32)28(16,11-10-15(2)3)35-27(18,6)7/h9-10,12-13,16,18,30H,1,11,14H2,2-8H3/t16-,18+,28+,29+/m0/s1 |
| InChI Key | XQZYJVWVDNVWLO-JQKJIOGHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H34O6 |
| Molecular Weight | 478.60 g/mol |
| Exact Mass | 478.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 6.10 |
| There are no found synonyms. |
![2D Structure of (1R,12S,13R,16R)-7-hydroxy-5-methoxy-15,15-dimethyl-4-(2-methylbut-3-en-2-yl)-13-(3-methylbut-2-enyl)-2,14-dioxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3(8),4,6,10-tetraene-9,18-dione](https://plantaedb.com/storage/docs/compounds/2023/11/a9da69b0-873a-11ee-aa81-efe6bdf5e96b.jpg "2D Structure of (1R,12S,13R,16R)-7-hydroxy-5-methoxy-15,15-dimethyl-4-(2-methylbut-3-en-2-yl)-13-(3-methylbut-2-enyl)-2,14-dioxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3(8),4,6,10-tetraene-9,18-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 | 98.99% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.95% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.89% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.78% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.62% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.04% | 94.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.99% | 92.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.69% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.73% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.35% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.71% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.31% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.12% | 97.14% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 88.41% | 91.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.81% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.14% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.90% | 91.49% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.75% | 86.92% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.09% | 96.38% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.34% | 96.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.78% | 91.24% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.72% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.72% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.61% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.56% | 93.99% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 82.49% | 80.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.85% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.76% | 92.62% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.15% | 93.40% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.02% | 91.07% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.20% | 99.17% |
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 | 162855347 |
| LOTUS | LTS0204058 |
| wikiData | Q105340263 |