methyl (4R)-4-[(3S,5R,7R,10S,13R,14R,15S,17R)-3,7,15-trihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate
| Internal ID | ddba7e39-e62a-4b15-8f31-006a4153cb8b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl (4R)-4-[(3S,5R,7R,10S,13R,14R,15S,17R)-3,7,15-trihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H44O6/c1-15(8-9-22(33)34-7)16-12-21(32)28(6)24-17(29)13-19-25(2,3)20(31)10-11-26(19,4)23(24)18(30)14-27(16,28)5/h15-17,19-21,29,31-32H,8-14H2,1-7H3/t15-,16-,17-,19+,20+,21+,26+,27-,28+/m1/s1 |
| InChI Key | PQDHZHNZOGGMSA-NGFGKOHJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H44O6 |
| Molecular Weight | 476.60 g/mol |
| Exact Mass | 476.31378912 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of methyl (4R)-4-[(3S,5R,7R,10S,13R,14R,15S,17R)-3,7,15-trihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate](https://plantaedb.com/storage/docs/compounds/2023/11/a93788c0-8553-11ee-a23f-811f36231308.jpg "2D Structure of methyl (4R)-4-[(3S,5R,7R,10S,13R,14R,15S,17R)-3,7,15-trihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate")
| 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 | 97.73% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.06% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.45% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.58% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.98% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.87% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.60% | 97.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 91.13% | 98.03% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 90.30% | 88.84% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.97% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.28% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.26% | 94.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.18% | 91.07% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 86.27% | 94.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.16% | 85.31% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 85.83% | 94.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.32% | 98.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.20% | 90.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.08% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.92% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.90% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.80% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.93% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.90% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.66% | 97.50% |
| CHEMBL240 | Q12809 | HERG | 81.66% | 89.76% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.50% | 97.25% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.18% | 95.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.96% | 96.77% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.53% | 96.90% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.28% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.21% | 93.03% |
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 | 163041404 |
| LOTUS | LTS0192078 |
| wikiData | Q105213182 |