(1S)-1-[(2R,4S,5R)-4-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methoxyoxolan-2-yl]-2-methylpropane-1,2-diol
| Internal ID | 6f317d29-f1b5-446b-83e4-c3ba1cd258e9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1S)-1-[(2R,4S,5R)-4-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methoxyoxolan-2-yl]-2-methylpropane-1,2-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H52O5/c1-27(2)23-10-9-21-20(29(23,5)14-13-24(27)32)12-16-30(6)19(11-15-31(21,30)7)18-17-22(36-26(18)35-8)25(33)28(3,4)34/h9,18-20,22-26,32-34H,10-17H2,1-8H3/t18-,19-,20-,22+,23-,24-,25-,26+,29+,30-,31+/m0/s1 |
| InChI Key | PNEVHPUMSSFAQE-FECCMMPESA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C31H52O5 |
| Molecular Weight | 504.70 g/mol |
| Exact Mass | 504.38147475 g/mol |
| Topological Polar Surface Area (TPSA) | 79.20 Ų |
| XlogP | 5.60 |
| There are no found synonyms. |
![2D Structure of (1S)-1-[(2R,4S,5R)-4-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methoxyoxolan-2-yl]-2-methylpropane-1,2-diol](https://plantaedb.com/storage/docs/compounds/2023/11/458aa720-85fb-11ee-9545-954603d595fa.jpg "2D Structure of (1S)-1-[(2R,4S,5R)-4-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methoxyoxolan-2-yl]-2-methylpropane-1,2-diol")
| 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 | 98.22% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.97% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.24% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.25% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 91.61% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.03% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.49% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.11% | 97.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.05% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.76% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.57% | 94.45% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.94% | 91.03% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.71% | 96.77% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.77% | 82.69% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.81% | 95.89% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.15% | 96.21% |
| CHEMBL5028 | O14672 | ADAM10 | 81.26% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.96% | 91.07% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.86% | 93.18% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.22% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.16% | 92.62% |
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 | 73354987 |
| LOTUS | LTS0070280 |
| wikiData | Q105211897 |