(1S,2'R,3'S,5S,6S,7R,9S)-7-hydroxy-2',3'-bis(hydroxymethyl)-3'-methyl-10-methylidenespiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,1'-cyclohexane]-2,11-dione
| Internal ID | 66703363-76ba-4fdc-923d-db2e617ff05c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (1S,2'R,3'S,5S,6S,7R,9S)-7-hydroxy-2',3'-bis(hydroxymethyl)-3'-methyl-10-methylidenespiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,1'-cyclohexane]-2,11-dione |
| SMILES (Canonical) | CC1(CCCC2(C1CO)COC(=O)C34C2C(CC(C3)C(=C)C4=O)O)CO |
| SMILES (Isomeric) | C[C@@]1(CCC[C@@]2([C@@H]1CO)COC(=O)[C@]34[C@H]2[C@@H](C[C@H](C3)C(=C)C4=O)O)CO |
| InChI | InChI=1S/C20H28O6/c1-11-12-6-13(23)15-19(5-3-4-18(2,9-22)14(19)8-21)10-26-17(25)20(15,7-12)16(11)24/h12-15,21-23H,1,3-10H2,2H3/t12-,13-,14-,15+,18-,19+,20+/m1/s1 |
| InChI Key | MHWZCWHEJWEKPN-MGOAHOADSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O6 |
| Molecular Weight | 364.40 g/mol |
| Exact Mass | 364.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of (1S,2'R,3'S,5S,6S,7R,9S)-7-hydroxy-2',3'-bis(hydroxymethyl)-3'-methyl-10-methylidenespiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,1'-cyclohexane]-2,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/b35e4510-82b1-11ee-9678-b925773e2f25.jpg "2D Structure of (1S,2'R,3'S,5S,6S,7R,9S)-7-hydroxy-2',3'-bis(hydroxymethyl)-3'-methyl-10-methylidenespiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,1'-cyclohexane]-2,11-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.44% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.28% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.14% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.53% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.96% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.15% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.50% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.38% | 95.93% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.20% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.20% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.15% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.77% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.09% | 95.89% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.43% | 95.38% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.32% | 95.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.24% | 96.77% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.18% | 95.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.69% | 82.69% |
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 longitubus |
| PubChem | 101664503 |
| LOTUS | LTS0204172 |
| wikiData | Q105164338 |