[(1S,3R,4R,6S,8S,10S,13R,14R,16R)-4,6,14,16-tetrahydroxy-5,5,14-trimethyl-9-methylidene-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
| Internal ID | a1220937-087d-48c6-a1cb-bb9e4797554e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | [(1S,3R,4R,6S,8S,10S,13R,14R,16R)-4,6,14,16-tetrahydroxy-5,5,14-trimethyl-9-methylidene-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC23CC(C(C2O)CCC3C(=C)C4C1(C(C(C4)O)(C)C)O)(C)O |
| SMILES (Isomeric) | CC(=O)O[C@@H]1C[C@@]23C[C@@]([C@@H]([C@H]2O)CC[C@H]3C(=C)[C@H]4[C@]1(C([C@H](C4)O)(C)C)O)(C)O |
| InChI | InChI=1S/C22H34O6/c1-11-13-6-7-14-18(25)21(13,10-20(14,5)26)9-17(28-12(2)23)22(27)15(11)8-16(24)19(22,3)4/h13-18,24-27H,1,6-10H2,2-5H3/t13-,14+,15-,16-,17+,18+,20+,21-,22-/m0/s1 |
| InChI Key | PDRANESJGMJDLG-PWQJHGGPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H34O6 |
| Molecular Weight | 394.50 g/mol |
| Exact Mass | 394.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,4R,6S,8S,10S,13R,14R,16R)-4,6,14,16-tetrahydroxy-5,5,14-trimethyl-9-methylidene-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/721c2b20-8787-11ee-b8fd-a3952e579092.jpg "2D Structure of [(1S,3R,4R,6S,8S,10S,13R,14R,16R)-4,6,14,16-tetrahydroxy-5,5,14-trimethyl-9-methylidene-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] 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 | 97.65% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.07% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.64% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.18% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.52% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.30% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.29% | 96.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.96% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.69% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.99% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.33% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.59% | 91.24% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.55% | 95.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.02% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.89% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.38% | 95.56% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.17% | 89.05% |
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.
| Eubotryoides grayana |
| PubChem | 101277320 |
| LOTUS | LTS0084482 |
| wikiData | Q105206694 |