5-[[3-acetoxy-12-hydroxy-17-[2-hydroxy-6-(1-hydroxy-1-methyl-ethyl)tetrahydropyran-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxo-pentanoic acid
| Internal ID | 06ce1e9c-440f-4b48-b993-6b56ddb967b2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 5-[[3-acetyloxy-12-hydroxy-17-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H60O11/c1-20(39)47-31-25(48-30(43)19-35(6,46)18-29(41)42)17-36(7)24-16-27(40)38(9)22(21-10-13-28(34(4,5)45)49-32(21)44)14-15-37(38,8)23(24)11-12-26(36)33(31,2)3/h21-22,25-28,31-32,40,44-46H,10-19H2,1-9H3,(H,41,42) |
| InChI Key | CBOCHURFHBDQGB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H60O11 |
| Molecular Weight | 692.90 g/mol |
| Exact Mass | 692.41356273 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | 3.70 |
| NSC675555 |
| 5-((3-(Acetyloxy)-12-hydroxy-17-(2-hydroxy-6-(1-hydroxy-1-methylethyl)tetrahydro-2H-pyran-3-yl)-4,4,14-trimethylandrost-8-en-2-yl)oxy)-3-hydroxy-3-methyl-5-oxopentanoic acid |
| 5-[[3-acetoxy-12-hydroxy-17-[2-hydroxy-6-(1-hydroxy-1-methyl-ethyl)tetrahydropyran-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxo-pentanoic acid |
![2D Structure of 5-[[3-acetoxy-12-hydroxy-17-[2-hydroxy-6-(1-hydroxy-1-methyl-ethyl)tetrahydropyran-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxo-pentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a1ddd9b0-8842-11ee-bc3a-27c45b354ef6.jpg "2D Structure of 5-[[3-acetoxy-12-hydroxy-17-[2-hydroxy-6-(1-hydroxy-1-methyl-ethyl)tetrahydropyran-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxo-pentanoic acid")
| 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 | 98.35% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.96% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.73% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.35% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.73% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.29% | 97.25% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.22% | 89.05% |
| CHEMBL204 | P00734 | Thrombin | 90.18% | 96.01% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.09% | 100.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.63% | 97.36% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.95% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.09% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 86.80% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.72% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.00% | 90.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.05% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.37% | 93.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.15% | 89.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.00% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.96% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.51% | 91.07% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.83% | 95.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.51% | 99.17% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 80.49% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.42% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.16% | 91.19% |
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.
| There are no matching plants. |
| PubChem | 495977 |
| LOTUS | LTS0096670 |
| wikiData | Q103817518 |