[6-hydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | 749430a1-2876-47d3-94c9-3d2fd60598a1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | [6-hydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CCC2(C3CCC4C(CCC4(C3(CC(C2C1(C)C)O)C)C)C5(CCC(O5)C(C)(C)O)C)C |
| SMILES (Isomeric) | CC(=O)OC1CCC2(C3CCC4C(CCC4(C3(CC(C2C1(C)C)O)C)C)C5(CCC(O5)C(C)(C)O)C)C |
| InChI | InChI=1S/C32H54O5/c1-19(33)36-24-13-15-29(6)23-11-10-20-21(32(9)17-14-25(37-32)28(4,5)35)12-16-30(20,7)31(23,8)18-22(34)26(29)27(24,2)3/h20-26,34-35H,10-18H2,1-9H3 |
| InChI Key | BWPHAKMLBOJTJQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H54O5 |
| Molecular Weight | 518.80 g/mol |
| Exact Mass | 518.39712482 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 6.50 |
| There are no found synonyms. |
![2D Structure of [6-hydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1f219530-8650-11ee-aa28-191c91b2f621.jpg "2D Structure of [6-hydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.03% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.76% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.52% | 96.61% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.32% | 96.77% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.59% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.75% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.94% | 85.14% |
| CHEMBL204 | P00734 | Thrombin | 88.05% | 96.01% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.30% | 93.04% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.23% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.53% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.17% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.39% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.99% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.95% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.53% | 82.69% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 84.47% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.36% | 86.33% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 84.16% | 97.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.99% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.68% | 92.94% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.29% | 95.38% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.05% | 95.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.70% | 89.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.62% | 89.05% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.75% | 94.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.64% | 97.28% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.62% | 82.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.13% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.01% | 96.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.18% | 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.
| Varronia spinescens |
| PubChem | 85219208 |
| LOTUS | LTS0105811 |
| wikiData | Q104947506 |