[(1R,3S,4S,6R,8S,9S,10R,11S,14S,15R,17R)-4,10,15,17-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-3-yl] acetate
| Internal ID | 26c6c217-264e-455d-a938-67accb1d187f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Grayanoids |
| IUPAC Name | [(1R,3S,4S,6R,8S,9S,10R,11S,14S,15R,17R)-4,10,15,17-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-3-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC23CC(C(C2O)CCC3C(C4C1(C(C5C4O5)(C)C)O)(C)O)(C)O |
| SMILES (Isomeric) | CC(=O)O[C@H]1C[C@]23C[C@@]([C@H]([C@H]2O)CC[C@@H]3[C@@]([C@H]4[C@@]1(C([C@@H]5[C@H]4O5)(C)C)O)(C)O)(C)O |
| InChI | InChI=1S/C22H34O7/c1-10(23)28-13-8-21-9-19(4,25)11(16(21)24)6-7-12(21)20(5,26)15-14-17(29-14)18(2,3)22(13,15)27/h11-17,24-27H,6-9H2,1-5H3/t11-,12+,13-,14-,15-,16+,17-,19+,20+,21+,22-/m0/s1 |
| InChI Key | FJISLLRXVSQIES-QYBTXHSTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O7 |
| Molecular Weight | 410.50 g/mol |
| Exact Mass | 410.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
![2D Structure of [(1R,3S,4S,6R,8S,9S,10R,11S,14S,15R,17R)-4,10,15,17-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/144b6940-85a6-11ee-a0fd-d1ec9c588cbe.jpg "2D Structure of [(1R,3S,4S,6R,8S,9S,10R,11S,14S,15R,17R)-4,10,15,17-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-3-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.09% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.15% | 92.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.22% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.43% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.17% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.89% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.63% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.19% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.99% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.86% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.74% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.09% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.79% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.13% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.23% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.19% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.07% | 100.00% |
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.
| Rhododendron molle |
| PubChem | 163049643 |
| LOTUS | LTS0049388 |
| wikiData | Q104996074 |