[(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Internal ID | 749c7592-3da5-4bbd-bd89-8d38008ddc23 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | [(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
SMILES (Canonical) | CC(=O)OC1CCC2(C3CCC4C(CCC4(C3(CCC2C1(C)C)C)C)C5(CCC(O5)C(C)(C)O)C)C |
SMILES (Isomeric) | CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H](CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)[C@@]5(CC[C@@H](O5)C(C)(C)O)C)C |
InChI | InChI=1S/C32H54O4/c1-20(33)35-25-14-16-29(6)23(27(25,2)3)13-18-31(8)24(29)11-10-21-22(12-17-30(21,31)7)32(9)19-15-26(36-32)28(4,5)34/h21-26,34H,10-19H2,1-9H3/t21-,22+,23+,24-,25+,26-,29+,30-,31-,32+/m1/s1 |
InChI Key | MYKPKZPRXSYQEQ-CVPLFSQUSA-N |
Popularity | 0 references in papers |
Molecular Formula | C32H54O4 |
Molecular Weight | 502.80 g/mol |
Exact Mass | 502.40221020 g/mol |
Topological Polar Surface Area (TPSA) | 55.80 Ų |
XlogP | 7.80 |
There are no found synonyms. |
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 |
---|---|---|---|---|
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.03% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.30% | 96.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.31% | 97.25% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.96% | 96.77% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.54% | 91.19% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.35% | 93.04% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.72% | 92.62% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.66% | 96.61% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.57% | 89.05% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.40% | 91.11% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 84.83% | 100.00% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.82% | 92.94% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.01% | 95.89% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.91% | 82.69% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.80% | 100.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.70% | 97.14% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.91% | 95.71% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.54% | 94.00% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.47% | 83.82% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.39% | 86.33% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.01% | 97.28% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.69% | 89.00% |
CHEMBL5028 | O14672 | ADAM10 | 81.63% | 97.50% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.32% | 95.50% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.91% | 96.95% |
CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 80.65% | 97.31% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.27% | 100.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.21% | 95.89% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.14% | 89.50% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.08% | 97.09% |
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.
Boswellia sacra |
PubChem | 124488655 |
LOTUS | LTS0181803 |
wikiData | Q105174982 |