[1-(12,13-Dihydroxy-6,8,14,19,19-pentamethyl-11,23-dioxahexacyclo[18.2.1.01,18.03,15.06,14.07,12]tricos-3(15)-en-10-yl)-2-hydroxy-2-methylpropyl] acetate
| Internal ID | 7d17cc98-e062-429d-8c25-1ddb04ed0450 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [1-(12,13-dihydroxy-6,8,14,19,19-pentamethyl-11,23-dioxahexacyclo[18.2.1.01,18.03,15.06,14.07,12]tricos-3(15)-en-10-yl)-2-hydroxy-2-methylpropyl] acetate |
| SMILES (Canonical) | CC1CC(OC2(C1C3(CCC4=C(C3(C2O)C)CCC5C(C6CCC5(C4)O6)(C)C)C)O)C(C(C)(C)O)OC(=O)C |
| SMILES (Isomeric) | CC1CC(OC2(C1C3(CCC4=C(C3(C2O)C)CCC5C(C6CCC5(C4)O6)(C)C)C)O)C(C(C)(C)O)OC(=O)C |
| InChI | InChI=1S/C32H50O7/c1-17-15-21(25(28(5,6)35)37-18(2)33)38-32(36)24(17)29(7)13-11-19-16-31-14-12-23(39-31)27(3,4)22(31)10-9-20(19)30(29,8)26(32)34/h17,21-26,34-36H,9-16H2,1-8H3 |
| InChI Key | MRPSSAZAIPQONH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H50O7 |
| Molecular Weight | 546.70 g/mol |
| Exact Mass | 546.35565393 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of [1-(12,13-Dihydroxy-6,8,14,19,19-pentamethyl-11,23-dioxahexacyclo[18.2.1.01,18.03,15.06,14.07,12]tricos-3(15)-en-10-yl)-2-hydroxy-2-methylpropyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/29642120-85f4-11ee-9022-89233f0cb59c.jpg "2D Structure of [1-(12,13-Dihydroxy-6,8,14,19,19-pentamethyl-11,23-dioxahexacyclo[18.2.1.01,18.03,15.06,14.07,12]tricos-3(15)-en-10-yl)-2-hydroxy-2-methylpropyl] 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.64% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.61% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.83% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.00% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.97% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.42% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.20% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.23% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.61% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.47% | 97.09% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 88.06% | 97.28% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.69% | 97.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.64% | 96.77% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.08% | 97.79% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.97% | 82.69% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.94% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.93% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.91% | 97.05% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.64% | 89.34% |
| CHEMBL5028 | O14672 | ADAM10 | 85.22% | 97.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.89% | 93.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.21% | 95.50% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.00% | 90.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.80% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.59% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.05% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.18% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.98% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.49% | 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.
| Actaea heracleifolia |
| PubChem | 73999265 |
| LOTUS | LTS0247024 |
| wikiData | Q105170805 |