[(2R,3R,5R,10S,12S,13R,14S,17R)-3-acetyloxy-12-hydroxy-17-[(2S,3R,6R)-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] (3S)-3-hydroxy-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-5-oxopentanoate
| Internal ID | 766339aa-e2f5-4424-88d9-f97aa58288d9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(2R,3R,5R,10S,12S,13R,14S,17R)-3-acetyloxy-12-hydroxy-17-[(2S,3R,6R)-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] (3S)-3-hydroxy-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-5-oxopentanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C44H71NO12/c1-23(2)35(38(51)54-12)45-33(48)21-41(8,53)22-34(49)56-29-20-42(9)28-19-31(47)44(11)26(25-13-16-32(40(6,7)52)57-37(25)50)17-18-43(44,10)27(28)14-15-30(42)39(4,5)36(29)55-24(3)46/h23,25-26,29-32,35-37,47,50,52-53H,13-22H2,1-12H3,(H,45,48)/t25-,26-,29-,30+,31+,32-,35+,36+,37+,41+,42-,43+,44+/m1/s1 |
| InChI Key | ZEWGTXZHSMMVFZ-GRZHMXFASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C44H71NO12 |
| Molecular Weight | 806.00 g/mol |
| Exact Mass | 805.49762670 g/mol |
| Topological Polar Surface Area (TPSA) | 198.00 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,5R,10S,12S,13R,14S,17R)-3-acetyloxy-12-hydroxy-17-[(2S,3R,6R)-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] (3S)-3-hydroxy-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-5-oxopentanoate](https://plantaedb.com/storage/docs/compounds/2023/11/2ac11380-8650-11ee-a39a-1d5b1da4fb7a.jpg "2D Structure of [(2R,3R,5R,10S,12S,13R,14S,17R)-3-acetyloxy-12-hydroxy-17-[(2S,3R,6R)-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] (3S)-3-hydroxy-5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-5-oxopentanoate")
| 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 | 98.78% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.41% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.00% | 94.45% |
| CHEMBL204 | P00734 | Thrombin | 96.94% | 96.01% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.59% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.55% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.98% | 85.14% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 92.41% | 89.50% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 90.88% | 95.71% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.22% | 89.05% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 90.19% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.04% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.24% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.99% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.50% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.43% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.26% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 87.99% | 97.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.58% | 97.79% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.63% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.93% | 99.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.85% | 95.50% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.57% | 95.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.55% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.66% | 94.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.23% | 97.14% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 84.10% | 99.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.01% | 82.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.87% | 97.50% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.83% | 93.18% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 82.72% | 92.78% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.35% | 91.03% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.32% | 97.36% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.93% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.87% | 93.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.43% | 91.24% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.92% | 95.38% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.78% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.59% | 96.77% |
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 | 162979697 |
| LOTUS | LTS0196372 |
| wikiData | Q105373768 |