(1S,2S,5R,6S,8S,9S,10S,11R,15S)-9,10,15-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
| Internal ID | 36d89481-d855-4471-9c8e-f9cc4a5a404d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (1S,2S,5R,6S,8S,9S,10S,11R,15S)-9,10,15-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one |
| SMILES (Canonical) | CC1(CCC(C23C1C(C(C45C2CCC(C4)C(C5=O)COC)(OC3)O)O)O)C |
| SMILES (Isomeric) | CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H](C4)[C@H](C5=O)COC)(OC3)O)O)O)C |
| InChI | InChI=1S/C21H32O6/c1-18(2)7-6-14(22)19-10-27-21(25,17(24)15(18)19)20-8-11(4-5-13(19)20)12(9-26-3)16(20)23/h11-15,17,22,24-25H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,17+,19-,20+,21-/m1/s1 |
| InChI Key | NHFCLVQJGBUOLF-IDXPHPLOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H32O6 |
| Molecular Weight | 380.50 g/mol |
| Exact Mass | 380.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of (1S,2S,5R,6S,8S,9S,10S,11R,15S)-9,10,15-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/40584eb0-843a-11ee-aaa9-5b600ef92693.jpg "2D Structure of (1S,2S,5R,6S,8S,9S,10S,11R,15S)-9,10,15-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.27% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.53% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.09% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.50% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.97% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.28% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.91% | 96.95% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 89.50% | 97.28% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.31% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.06% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.47% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.83% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.79% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.11% | 94.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.48% | 91.24% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.01% | 94.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.88% | 82.69% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.30% | 96.77% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.00% | 92.94% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.42% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.50% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.37% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.28% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.90% | 92.62% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.20% | 95.50% |
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 adenolomus |
| Isodon nervosus |
| PubChem | 101677686 |
| LOTUS | LTS0212270 |
| wikiData | Q105179352 |