(3S)-5-[[(2R,3R,5R,10S,12S,13R,14S,17R)-3-acetyloxy-17-[(1R,4R,5R)-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]-12-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
| Internal ID | c7525082-74d2-4ec6-816d-d302b552e3b4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3S)-5-[[(2R,3R,5R,10S,12S,13R,14S,17R)-3-acetyloxy-17-[(1R,4R,5R)-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]-12-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H58O10/c1-20(39)45-31-25(46-30(43)19-35(6,44)18-29(41)42)17-36(7)24-16-27(40)38(9)22(21-10-13-28-34(4,5)48-32(21)47-28)14-15-37(38,8)23(24)11-12-26(36)33(31,2)3/h21-22,25-28,31-32,40,44H,10-19H2,1-9H3,(H,41,42)/t21-,22-,25-,26+,27+,28-,31+,32-,35+,36-,37+,38+/m1/s1 |
| InChI Key | KLBORFZHMCIDPM-IUKJBJCPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H58O10 |
| Molecular Weight | 674.90 g/mol |
| Exact Mass | 674.40299804 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of (3S)-5-[[(2R,3R,5R,10S,12S,13R,14S,17R)-3-acetyloxy-17-[(1R,4R,5R)-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]-12-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/03e3feb0-85f8-11ee-aa67-e7afcaccf3a4.jpg "2D Structure of (3S)-5-[[(2R,3R,5R,10S,12S,13R,14S,17R)-3-acetyloxy-17-[(1R,4R,5R)-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]-12-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid")
| 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 | 98.86% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.45% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.37% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.91% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.43% | 90.17% |
| CHEMBL233 | P35372 | Mu opioid receptor | 92.26% | 97.93% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 91.04% | 89.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.73% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.49% | 100.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 87.75% | 99.35% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.67% | 97.25% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.53% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.60% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.17% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 84.80% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.62% | 97.09% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.04% | 82.50% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.40% | 95.38% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.34% | 93.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.13% | 97.36% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.88% | 89.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.87% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.78% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.37% | 91.03% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.19% | 94.33% |
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 | 162969588 |
| LOTUS | LTS0171307 |
| wikiData | Q105142511 |