Lup-20(29)-ene-2,3,28-triol, 3,28-dihexadecanoate, (2alpha,3beta)-
| Internal ID | 3a79926b-761b-47b8-98dd-f1fe01a45e2f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(1R,3aS,5aR,5bR,7aR,9R,10R,11aR,11bR,13aR,13bR)-9-hexadecanoyloxy-10-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl hexadecanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCC(=O)OCC12CCC(C1C3CCC4C(C3(CC2)C)(CCC5C4(CC(C(C5(C)C)OC(=O)CCCCCCCCCCCCCCC)O)C)C)C(=C)C |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCC(=O)OC[C@]12CC[C@H]([C@@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)OC(=O)CCCCCCCCCCCCCCC)O)C)C)C(=C)C |
| InChI | InChI=1S/C62H110O5/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-36-54(64)66-47-62-43-40-49(48(3)4)56(62)50-38-39-53-59(7)46-51(63)57(58(5,6)52(59)41-42-61(53,9)60(50,8)44-45-62)67-55(65)37-35-33-31-29-27-25-23-21-19-17-15-13-11-2/h49-53,56-57,63H,3,10-47H2,1-2,4-9H3/t49-,50+,51+,52-,53+,56+,57-,59-,60+,61+,62+/m0/s1 |
| InChI Key | RHHIAWXSQKGCMB-NGVVZOSZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C62H110O5 |
| Molecular Weight | 935.50 g/mol |
| Exact Mass | 934.83532661 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 23.10 |
| Lup-20(29)-ene-2,3,28-triol, 3,28-dihexadecanoate, (2alpha,3beta)- |
| 169134-55-8 |
| 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 | 98.91% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 98.10% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.53% | 97.25% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 96.36% | 98.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.63% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.91% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.72% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.01% | 98.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 92.38% | 92.86% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.32% | 99.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 92.28% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 92.03% | 92.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.83% | 91.19% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.79% | 96.38% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.67% | 95.17% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 90.95% | 92.98% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.50% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.64% | 95.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.22% | 96.61% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.88% | 96.95% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 88.76% | 82.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.71% | 91.24% |
| CHEMBL3238 | P23786 | Carnitine palmitoyltransferase 2 | 87.87% | 94.05% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.63% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.18% | 95.89% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 86.49% | 97.53% |
| CHEMBL5331 | Q12866 | Proto-oncogene tyrosine-protein kinase MER | 86.33% | 91.67% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 85.95% | 86.67% |
| CHEMBL1974 | P36888 | Tyrosine-protein kinase receptor FLT3 | 85.65% | 91.83% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.64% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.51% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.47% | 94.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.72% | 97.09% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 84.64% | 87.16% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.39% | 97.29% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 84.28% | 96.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.16% | 96.47% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.50% | 97.50% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 82.14% | 95.36% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.09% | 94.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.07% | 97.93% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 80.94% | 95.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.94% | 86.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.84% | 83.82% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 80.30% | 89.92% |
| CHEMBL5028 | O14672 | ADAM10 | 80.26% | 97.50% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.26% | 95.38% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 80.23% | 96.25% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.22% | 93.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.04% | 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.
| Almeidea rubra |
| Rheum rhabarbarum |
| PubChem | 15226244 |
| LOTUS | LTS0182947 |
| wikiData | Q103817908 |