(1R,3S,4R,14R,17E,20R)-3,8,24-trihydroxy-4,11,16,16,20,27-hexamethyl-5,21-dioxapentacyclo[18.9.0.04,14.06,12.022,28]nonacosa-6(12),7,10,17,22(28),23,26-heptaene-9,25-dione
| Internal ID | fae25523-2241-404c-9e5f-40032c40fb69 |
| Taxonomy | Hydrocarbon derivatives > Tropones > Tropolones |
| IUPAC Name | (1R,3S,4R,14R,17E,20R)-3,8,24-trihydroxy-4,11,16,16,20,27-hexamethyl-5,21-dioxapentacyclo[18.9.0.04,14.06,12.022,28]nonacosa-6(12),7,10,17,22(28),23,26-heptaene-9,25-dione |
| SMILES (Canonical) | CC1=CC(=O)C(=CC2=C1CC3CC(C4(C(CC5=C(O4)C=C(C(=O)C=C5C)O)CC(C=CCC3(O2)C)(C)C)C)O)O |
| SMILES (Isomeric) | CC1=CC(=O)C(=CC2=C1C[C@@H]3C[C@@H]([C@]4([C@@H](CC5=C(O4)C=C(C(=O)C=C5C)O)CC(/C=C/C[C@]3(O2)C)(C)C)C)O)O |
| InChI | InChI=1S/C33H40O7/c1-18-10-24(34)26(36)15-28-22(18)12-20-14-30(38)33(6)21(17-31(3,4)8-7-9-32(20,5)39-28)13-23-19(2)11-25(35)27(37)16-29(23)40-33/h7-8,10-11,15-16,20-21,30,38H,9,12-14,17H2,1-6H3,(H,34,36)(H,35,37)/b8-7+/t20-,21+,30+,32-,33-/m1/s1 |
| InChI Key | BWTQHPFSWXJOGP-BGTYSOBZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H40O7 |
| Molecular Weight | 548.70 g/mol |
| Exact Mass | 548.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 4.20 |
| There are no found synonyms. |
![2D Structure of (1R,3S,4R,14R,17E,20R)-3,8,24-trihydroxy-4,11,16,16,20,27-hexamethyl-5,21-dioxapentacyclo[18.9.0.04,14.06,12.022,28]nonacosa-6(12),7,10,17,22(28),23,26-heptaene-9,25-dione](https://plantaedb.com/storage/docs/compounds/2023/11/37055e20-85e3-11ee-9255-f33120c34803.jpg "2D Structure of (1R,3S,4R,14R,17E,20R)-3,8,24-trihydroxy-4,11,16,16,20,27-hexamethyl-5,21-dioxapentacyclo[18.9.0.04,14.06,12.022,28]nonacosa-6(12),7,10,17,22(28),23,26-heptaene-9,25-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 | 99.19% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.79% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.71% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.16% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.80% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.67% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.60% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.13% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.12% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.80% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.16% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.03% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.82% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.72% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.05% | 92.94% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 81.78% | 91.38% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.76% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.61% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.34% | 94.00% |
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 | 10370280 |
| LOTUS | LTS0129909 |
| wikiData | Q104947674 |