[(1S,2S,5R,6S,7S,8S,9S,10S,11R,15S)-6,7,9,10,15-pentahydroxy-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-6-yl]methyl acetate
| Internal ID | 30181f2c-de37-42e6-8d4f-7a42c3d87fd3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | [(1S,2S,5R,6S,7S,8S,9S,10S,11R,15S)-6,7,9,10,15-pentahydroxy-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-6-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1(C2CCC3C(C2)(C1O)C4(C(C5C3(CO4)C(CCC5(C)C)O)O)O)O |
| SMILES (Isomeric) | CC(=O)OC[C@]1([C@@H]2CC[C@@H]3[C@@](C2)([C@@H]1O)[C@]4([C@H]([C@H]5[C@@]3(CO4)[C@H](CCC5(C)C)O)O)O)O |
| InChI | InChI=1S/C22H34O8/c1-11(23)29-10-21(27)12-4-5-13-19-9-30-22(28,20(13,8-12)17(21)26)16(25)15(19)18(2,3)7-6-14(19)24/h12-17,24-28H,4-10H2,1-3H3/t12-,13+,14+,15-,16+,17+,19-,20+,21-,22-/m1/s1 |
| InChI Key | DRPDKTMPBLAEQA-LZPLBJKJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O8 |
| Molecular Weight | 426.50 g/mol |
| Exact Mass | 426.22536804 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | -0.40 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,5R,6S,7S,8S,9S,10S,11R,15S)-6,7,9,10,15-pentahydroxy-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-6-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/af04a330-855a-11ee-91a5-f5735d736e32.jpg "2D Structure of [(1S,2S,5R,6S,7S,8S,9S,10S,11R,15S)-6,7,9,10,15-pentahydroxy-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-6-yl]methyl 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.51% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.80% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.22% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.47% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.44% | 96.77% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.86% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.67% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.29% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.02% | 94.45% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.08% | 97.28% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.64% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.06% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.29% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.43% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.38% | 92.62% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.05% | 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 macrocalyx |
| PubChem | 101920418 |
| LOTUS | LTS0233214 |
| wikiData | Q104987564 |