[5-acetyloxy-3,6-dihydroxy-2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylheptyl] acetate
| Internal ID | 95411611-c9ec-41e0-b385-e310c9acb03a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [5-acetyloxy-3,6-dihydroxy-2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylheptyl] acetate |
| SMILES (Canonical) | CC(=O)OCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)C(CC(C(C)(C)O)OC(=O)C)O |
| SMILES (Isomeric) | CC(=O)OCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)C(CC(C(C)(C)O)OC(=O)C)O |
| InChI | InChI=1S/C34H56O7/c1-20(35)40-19-22(26(37)18-29(31(5,6)39)41-21(2)36)23-12-16-34(9)25-10-11-27-30(3,4)28(38)14-15-32(27,7)24(25)13-17-33(23,34)8/h22-23,26-29,37-39H,10-19H2,1-9H3 |
| InChI Key | FDNZVAKKHHFURP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H56O7 |
| Molecular Weight | 576.80 g/mol |
| Exact Mass | 576.40260412 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 5.40 |
| There are no found synonyms. |
![2D Structure of [5-acetyloxy-3,6-dihydroxy-2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylheptyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4460b010-8548-11ee-9e85-f966de4d9531.jpg "2D Structure of [5-acetyloxy-3,6-dihydroxy-2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylheptyl] 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.60% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.59% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.06% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.53% | 91.11% |
| CHEMBL240 | Q12809 | HERG | 94.46% | 89.76% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.02% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.65% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.40% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.31% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.04% | 95.93% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.58% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.99% | 89.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.95% | 89.05% |
| CHEMBL5028 | O14672 | ADAM10 | 84.86% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.22% | 94.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.60% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.74% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.21% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.65% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.29% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.10% | 95.89% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.01% | 90.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.83% | 95.89% |
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.
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| There are no matching plants. |
| PubChem | 78137835 |
| LOTUS | LTS0074173 |
| wikiData | Q103818910 |