(3S,5R,10S,13R,14S,17R)-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-17-[(2R,5S)-5-hydroxy-5,6,6-trimethylheptan-2-yl]-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid
| Internal ID | a6bbaa43-1155-48eb-8356-dc882927e35d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3S,5R,10S,13R,14S,17R)-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-17-[(2R,5S)-5-hydroxy-5,6,6-trimethylheptan-2-yl]-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid |
| SMILES (Canonical) | CC(CCC(C)(C(C)(C)C)O)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC5C(C(C(CO5)O)OC6C(C(C(CO6)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C(=O)O |
| SMILES (Isomeric) | C[C@H](CC[C@@](C)(C(C)(C)C)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@H](CO5)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C(=O)O |
| InChI | InChI=1S/C48H80O17/c1-23(12-18-47(9,59)43(2,3)4)24-14-19-48(42(57)58)26-10-11-30-44(5,6)31(15-16-45(30,7)25(26)13-17-46(24,48)8)63-41-38(65-40-36(56)34(54)33(53)29(20-49)62-40)37(28(51)22-61-41)64-39-35(55)32(52)27(50)21-60-39/h23-24,27-41,49-56,59H,10-22H2,1-9H3,(H,57,58)/t23-,24-,27-,28+,29-,30+,31+,32+,33-,34+,35-,36-,37+,38-,39+,40+,41+,45-,46-,47+,48+/m1/s1 |
| InChI Key | LBXIYXJRXVQHDD-BGHRJQOQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C48H80O17 |
| Molecular Weight | 929.10 g/mol |
| Exact Mass | 928.53955108 g/mol |
| Topological Polar Surface Area (TPSA) | 275.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of (3S,5R,10S,13R,14S,17R)-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-17-[(2R,5S)-5-hydroxy-5,6,6-trimethylheptan-2-yl]-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/f12a1f60-8687-11ee-a806-ef3fdd5cd439.jpg "2D Structure of (3S,5R,10S,13R,14S,17R)-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-17-[(2R,5S)-5-hydroxy-5,6,6-trimethylheptan-2-yl]-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.65% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.62% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.97% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.09% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.82% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.98% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.49% | 97.25% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 89.18% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.09% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.51% | 100.00% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 88.37% | 92.78% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.92% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.85% | 96.47% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.82% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 86.72% | 97.50% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.61% | 95.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.33% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.65% | 94.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.32% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.23% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.11% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.92% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.82% | 93.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.24% | 85.31% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.14% | 91.24% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.56% | 95.71% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.21% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.10% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.05% | 96.61% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.00% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.26% | 93.56% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.44% | 82.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.39% | 96.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.27% | 100.00% |
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 | 162845559 |
| LOTUS | LTS0135321 |
| wikiData | Q105149681 |