(2R,3S,5S)-5-[(1S)-1-[(3S,5R,10S,13R,14R,17R)-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]ethyl]-3-propan-2-yloxolan-2-ol
| Internal ID | 26f4cf91-f10d-4e5f-883a-a222ef432c75 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R,3S,5S)-5-[(1S)-1-[(3S,5R,10S,13R,14R,17R)-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]ethyl]-3-propan-2-yloxolan-2-ol |
| SMILES (Canonical) | CC(C)C1CC(OC1O)C(C)C2CCC3(C2(CCC4=C3CCC5C4(CCC(C5(C)C)O)C)C)C |
| SMILES (Isomeric) | C[C@@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)[C@@H]5C[C@H]([C@@H](O5)O)C(C)C |
| InChI | InChI=1S/C31H52O3/c1-18(2)20-17-24(34-27(20)33)19(3)21-11-15-31(8)23-9-10-25-28(4,5)26(32)13-14-29(25,6)22(23)12-16-30(21,31)7/h18-21,24-27,32-33H,9-17H2,1-8H3/t19-,20-,21+,24-,25-,26-,27+,29+,30+,31-/m0/s1 |
| InChI Key | OFHWJPCEKLTYRB-ZPUAKRLTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H52O3 |
| Molecular Weight | 472.70 g/mol |
| Exact Mass | 472.39164552 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 7.50 |
| There are no found synonyms. |
![2D Structure of (2R,3S,5S)-5-[(1S)-1-[(3S,5R,10S,13R,14R,17R)-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]ethyl]-3-propan-2-yloxolan-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/1cdcd030-83bb-11ee-ba4e-55bf786cd97d.jpg "2D Structure of (2R,3S,5S)-5-[(1S)-1-[(3S,5R,10S,13R,14R,17R)-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]ethyl]-3-propan-2-yloxolan-2-ol")
| 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 | 93.93% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.25% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.35% | 95.93% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.91% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.64% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.34% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.30% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.95% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.48% | 98.95% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 85.27% | 92.78% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.59% | 95.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.66% | 95.89% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.75% | 85.11% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 82.24% | 91.38% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.66% | 97.14% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.10% | 98.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.08% | 97.25% |
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 | 162999504 |
| LOTUS | LTS0232734 |
| wikiData | Q105191062 |