(1R,5R,8R,10S,11R,14S,17S,18R,19S,20R)-10,19,20-trihydroxy-5-methyl-13-methylidene-7,9-dioxahexacyclo[8.7.2.111,14.01,8.05,18.011,17]icosan-12-one
| Internal ID | 08ba66fa-480e-4215-a943-a090b242ae02 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (1R,5R,8R,10S,11R,14S,17S,18R,19S,20R)-10,19,20-trihydroxy-5-methyl-13-methylidene-7,9-dioxahexacyclo[8.7.2.111,14.01,8.05,18.011,17]icosan-12-one |
| SMILES (Canonical) | CC12CCCC34C1C(C(C56C3CCC(C5O)C(=C)C6=O)(OC4OC2)O)O |
| SMILES (Isomeric) | C[C@@]12CCC[C@]34[C@@H]1[C@@H]([C@]([C@]56[C@H]3CC[C@H]([C@H]5O)C(=C)C6=O)(O[C@H]4OC2)O)O |
| InChI | InChI=1S/C20H26O6/c1-9-10-4-5-11-18-7-3-6-17(2)8-25-16(18)26-20(24,15(23)12(17)18)19(11,13(9)21)14(10)22/h10-12,14-16,22-24H,1,3-8H2,2H3/t10-,11-,12+,14+,15-,16+,17-,18+,19-,20+/m0/s1 |
| InChI Key | AEKXPCBWZDPSDU-QDNBPRRDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O6 |
| Molecular Weight | 362.40 g/mol |
| Exact Mass | 362.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of (1R,5R,8R,10S,11R,14S,17S,18R,19S,20R)-10,19,20-trihydroxy-5-methyl-13-methylidene-7,9-dioxahexacyclo[8.7.2.111,14.01,8.05,18.011,17]icosan-12-one](https://plantaedb.com/storage/docs/compounds/2023/11/01990bf0-8211-11ee-93e4-c786ee44a9b1.jpg "2D Structure of (1R,5R,8R,10S,11R,14S,17S,18R,19S,20R)-10,19,20-trihydroxy-5-methyl-13-methylidene-7,9-dioxahexacyclo[8.7.2.111,14.01,8.05,18.011,17]icosan-12-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 | 94.42% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.60% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.71% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.65% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.04% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.01% | 92.94% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.76% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.89% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.07% | 93.04% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.74% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.86% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.97% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.36% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.31% | 95.38% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 82.76% | 99.29% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.59% | 94.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.27% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.92% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.79% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.65% | 97.14% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.38% | 97.28% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.33% | 93.03% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.03% | 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.
| Isodon xerophilus |
| PubChem | 162995905 |
| LOTUS | LTS0151951 |
| wikiData | Q104910126 |