(1S,2S,5S,8R,9R,11R,12R,15S,16S,19R)-9,15,16,19-tetrahydroxy-12-methyl-6-methylidene-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-7-one
| Internal ID | 6b7f7ec8-a016-4074-85e9-f778dcd53430 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (1S,2S,5S,8R,9R,11R,12R,15S,16S,19R)-9,15,16,19-tetrahydroxy-12-methyl-6-methylidene-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-7-one |
| SMILES (Canonical) | CC12CCC(C3(C1CC(C45C3CCC(C4O)C(=C)C5=O)O)C(OC2)O)O |
| SMILES (Isomeric) | C[C@@]12CC[C@@H]([C@@]3([C@@H]1C[C@H]([C@]45[C@H]3CC[C@H]([C@H]4O)C(=C)C5=O)O)[C@H](OC2)O)O |
| InChI | InChI=1S/C20H28O6/c1-9-10-3-4-11-19-12(7-14(22)20(11,15(9)23)16(10)24)18(2,6-5-13(19)21)8-26-17(19)25/h10-14,16-17,21-22,24-25H,1,3-8H2,2H3/t10-,11-,12+,13-,14+,16+,17-,18-,19+,20-/m0/s1 |
| InChI Key | TWDVUSKDRMWIQN-FRHPMYDISA-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) | 107.00 Ų |
| XlogP | 0.10 |
| There are no found synonyms. |
![2D Structure of (1S,2S,5S,8R,9R,11R,12R,15S,16S,19R)-9,15,16,19-tetrahydroxy-12-methyl-6-methylidene-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/a17892d0-8647-11ee-8b9a-e191625c39ae.jpg "2D Structure of (1S,2S,5S,8R,9R,11R,12R,15S,16S,19R)-9,15,16,19-tetrahydroxy-12-methyl-6-methylidene-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-7-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.71% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.23% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.35% | 92.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.68% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.49% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.35% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.26% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.05% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.86% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.82% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.63% | 90.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.66% | 96.77% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.45% | 85.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.34% | 96.43% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.26% | 92.88% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.79% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.50% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.14% | 91.19% |
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 inflexus |
| PubChem | 101826465 |
| LOTUS | LTS0012087 |
| wikiData | Q105265751 |