(1R,2R,13S,15S)-6,8-dihydroxy-13-methoxy-17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione
| Internal ID | 76058671-c854-491c-9f79-951ed68d9664 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | (1R,2R,13S,15S)-6,8-dihydroxy-13-methoxy-17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione |
| SMILES (Canonical) | CC(=CCC12C(=O)C3(CC(C14C(=C3)C(=O)C5=C(C=C(C=C5O4)O)O)C(O2)(C)C)OC)C |
| SMILES (Isomeric) | CC(=CC[C@@]12C(=O)[C@@]3(C[C@@H]([C@@]14C(=C3)C(=O)C5=C(C=C(C=C5O4)O)O)C(O2)(C)C)OC)C |
| InChI | InChI=1S/C24H26O7/c1-12(2)6-7-23-20(28)22(29-5)10-14-19(27)18-15(26)8-13(25)9-16(18)30-24(14,23)17(11-22)21(3,4)31-23/h6,8-10,17,25-26H,7,11H2,1-5H3/t17-,22-,23-,24+/m1/s1 |
| InChI Key | YGFWGHCZTBTUEE-BMZZKGLRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H26O7 |
| Molecular Weight | 426.50 g/mol |
| Exact Mass | 426.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of (1R,2R,13S,15S)-6,8-dihydroxy-13-methoxy-17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione](https://plantaedb.com/storage/docs/compounds/2023/11/45d5a550-870b-11ee-9492-832b0b76034f.jpg "2D Structure of (1R,2R,13S,15S)-6,8-dihydroxy-13-methoxy-17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-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 | 99.55% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.78% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.39% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.20% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.16% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.76% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.58% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.27% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.63% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.57% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.96% | 91.49% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.04% | 93.40% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 87.24% | 82.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.29% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.99% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.62% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.74% | 90.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.59% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.46% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.77% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.93% | 97.09% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 82.61% | 91.38% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 81.97% | 96.12% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.04% | 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.
| Cratoxylum cochinchinense |
| PubChem | 163027805 |
| LOTUS | LTS0190100 |
| wikiData | Q105348071 |