[17-[5-(1,2-dihydroxy-2-methylpropyl)-2-hydroxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | d5d75761-7be7-4314-91ac-97caea4eae70 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [17-[5-(1,2-dihydroxy-2-methylpropyl)-2-hydroxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CCC2(C3CCC4(C(CCC4(C3=CCC2C1(C)C)C)C5CC(OC5O)C(C(C)(C)O)O)C)C |
| SMILES (Isomeric) | CC(=O)OC1CCC2(C3CCC4(C(CCC4(C3=CCC2C1(C)C)C)C5CC(OC5O)C(C(C)(C)O)O)C)C |
| InChI | InChI=1S/C32H52O6/c1-18(33)37-25-13-14-30(6)21-12-16-31(7)20(19-17-23(38-27(19)35)26(34)29(4,5)36)11-15-32(31,8)22(21)9-10-24(30)28(25,2)3/h9,19-21,23-27,34-36H,10-17H2,1-8H3 |
| InChI Key | UEYQODAFOKLDED-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H52O6 |
| Molecular Weight | 532.80 g/mol |
| Exact Mass | 532.37638937 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 5.60 |
| There are no found synonyms. |
![2D Structure of [17-[5-(1,2-dihydroxy-2-methylpropyl)-2-hydroxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/83775e80-8599-11ee-b7e0-d792565c2eba.jpg "2D Structure of [17-[5-(1,2-dihydroxy-2-methylpropyl)-2-hydroxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-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 | 98.81% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.78% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.61% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.85% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.30% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.38% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.69% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.61% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.17% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.66% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.90% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 85.62% | 97.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.41% | 89.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.78% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.67% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.52% | 89.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.17% | 93.04% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.72% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.65% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.58% | 98.95% |
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.
| Aphanamixis polystachya |
| PubChem | 163044074 |
| LOTUS | LTS0111007 |
| wikiData | Q105271208 |