[(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl] (E,2R)-2-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methylhept-4-enoate
| Internal ID | 1a4cf451-5f72-4731-964c-e5ba35b45033 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl] (E,2R)-2-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methylhept-4-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H58O9/c1-21(38)45-28-15-17-35(6)24-14-19-36(7)23(13-18-37(36,8)25(24)11-12-27(35)34(28,4)5)22(10-9-16-33(2,3)43)31(41)46-30-29(40)26(39)20-44-32(30)42/h9,16,22-23,26-30,32,39-40,42-43H,10-15,17-20H2,1-8H3/b16-9+/t22-,23-,26-,27+,28-,29+,30-,32-,35-,36-,37+/m1/s1 |
| InChI Key | NKFZRENLPHOVJX-PIZCFUPASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C37H58O9 |
| Molecular Weight | 646.80 g/mol |
| Exact Mass | 646.40808342 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl] (E,2R)-2-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methylhept-4-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/7c90dc50-8638-11ee-89f7-bfcf99e78854.jpg "2D Structure of [(2R,3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl] (E,2R)-2-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methylhept-4-enoate")
| 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 | 97.66% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.78% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.97% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.53% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.63% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.33% | 94.45% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 89.08% | 97.28% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.80% | 95.93% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.60% | 96.77% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.22% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.06% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 86.99% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.62% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.32% | 91.19% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.04% | 85.31% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.46% | 95.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.32% | 91.24% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.09% | 94.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.06% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.05% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.98% | 92.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.89% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.68% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.51% | 97.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.44% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.23% | 97.14% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.00% | 82.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.78% | 95.89% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.67% | 98.75% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.43% | 95.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.38% | 92.94% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.19% | 89.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139585796 |
| LOTUS | LTS0223366 |
| wikiData | Q77491938 |