[(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] acetate
| Internal ID | fcd1b55b-a3bd-470d-bff8-682262d691b5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | [(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1C2CCC3C1(C(=O)C2=C)C4(C(C5C3(CO4)C(CCC5(C)C)O)O)O |
| SMILES (Isomeric) | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@@]1(C(=O)C2=C)[C@]4([C@H]([C@H]5[C@@]3(CO4)[C@H](CCC5(C)C)O)O)O |
| InChI | InChI=1S/C22H30O7/c1-10-12-5-6-13-20-9-28-22(27,21(13,16(10)25)18(12)29-11(2)23)17(26)15(20)19(3,4)8-7-14(20)24/h12-15,17-18,24,26-27H,1,5-9H2,2-4H3/t12-,13-,14-,15+,17-,18+,20+,21-,22+/m0/s1 |
| InChI Key | QSPODSIBWVJEMM-FFHGQJQASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O7 |
| Molecular Weight | 406.50 g/mol |
| Exact Mass | 406.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/0f9f6080-8595-11ee-9c5c-99e74b61096a.jpg "2D Structure of [(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] acetate")
| 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 | 97.38% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.94% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.04% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.20% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.25% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.70% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.20% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.90% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.30% | 96.61% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.95% | 96.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.40% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 85.17% | 82.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.04% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.53% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.87% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.71% | 93.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.55% | 97.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.34% | 82.69% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.89% | 91.24% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.42% | 97.28% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.38% | 95.71% |
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 rubescens |
| PubChem | 163004732 |
| LOTUS | LTS0272211 |
| wikiData | Q105227204 |