3-O-methylmalonylepiocotillol II
| Internal ID | 363dde89-624f-4967-aaec-9959bd7bb2fc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | 3-O-[(3R,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] 1-O-methyl propanedioate |
| SMILES (Canonical) | CC1(C2CCC3(C(C2(CCC1OC(=O)CC(=O)OC)C)CCC4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)C)C |
| SMILES (Isomeric) | C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)CC(=O)OC)C)C)[C@@]5(CC[C@@H](O5)C(C)(C)O)C |
| InChI | InChI=1S/C34H56O6/c1-29(2)23-13-18-33(7)24(31(23,5)16-14-25(29)39-28(36)20-27(35)38-9)11-10-21-22(12-17-32(21,33)6)34(8)19-15-26(40-34)30(3,4)37/h21-26,37H,10-20H2,1-9H3/t21-,22+,23+,24-,25-,26-,31+,32-,33-,34+/m1/s1 |
| InChI Key | ZCEVRGUYZFNGJD-WUPCDRHTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H56O6 |
| Molecular Weight | 560.80 g/mol |
| Exact Mass | 560.40768950 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 7.80 |
| 3-O-methylmalonylepiocotillol II |
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.04% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.59% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.67% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.15% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.69% | 97.25% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.44% | 92.62% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 87.38% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 87.00% | 95.71% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.22% | 96.61% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.22% | 95.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.30% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.21% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.07% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.85% | 94.00% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 84.84% | 92.98% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.62% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.40% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 84.31% | 97.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.96% | 96.77% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.63% | 97.28% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.19% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.80% | 96.43% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 82.21% | 85.83% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.77% | 91.07% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.57% | 82.50% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 81.06% | 95.36% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 80.95% | 88.81% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.80% | 94.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.57% | 99.17% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.38% | 96.90% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 80.32% | 87.16% |
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.
| Betula pendula subsp. mandshurica |
| PubChem | 16215550 |
| LOTUS | LTS0215258 |
| wikiData | Q105371062 |