(3R,4R,5S,6S)-6-[(3S,8R,9R,10S,13R,14S,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3,4,5-tetrol
| Internal ID | 5e7dd37d-285d-43d5-8b34-cc85c53e3518 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | (3R,4R,5S,6S)-6-[(3S,8R,9R,10S,13R,14S,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3,4,5-tetrol |
| SMILES (Canonical) | CC(C1CCC2(C1(CCC3(C2CC=C4C3CCC(C4(C)C)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(CO7)O)O)O)O)O)C)C)C)C(C(C(C(C)(C)O)O)O)O |
| SMILES (Isomeric) | C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)C)C)C)[C@@H]([C@H]([C@H](C(C)(C)O)O)O)O |
| InChI | InChI=1S/C47H80O19/c1-20(29(50)34(55)39(59)44(4,5)60)21-13-14-47(8)27-11-9-22-23(45(27,6)15-16-46(21,47)7)10-12-28(43(22,2)3)65-42-37(58)33(54)38(66-41-35(56)30(51)24(49)18-61-41)26(64-42)19-62-40-36(57)32(53)31(52)25(17-48)63-40/h9,20-21,23-42,48-60H,10-19H2,1-8H3/t20-,21+,23+,24+,25+,26+,27+,28-,29-,30-,31+,32-,33+,34+,35+,36+,37+,38+,39+,40+,41-,42-,45-,46+,47-/m0/s1 |
| InChI Key | MOWDSRSBTXORLO-XUHCVYMYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H80O19 |
| Molecular Weight | 949.10 g/mol |
| Exact Mass | 948.52938032 g/mol |
| Topological Polar Surface Area (TPSA) | 318.00 Ų |
| XlogP | -0.50 |
| There are no found synonyms. |
![2D Structure of (3R,4R,5S,6S)-6-[(3S,8R,9R,10S,13R,14S,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3,4,5-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/b90ba9b0-860f-11ee-80fb-2bb43f42dd58.jpg "2D Structure of (3R,4R,5S,6S)-6-[(3S,8R,9R,10S,13R,14S,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3,4,5-tetrol")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.70% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.61% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.65% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.37% | 96.61% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.93% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.14% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.82% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.67% | 97.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.02% | 97.79% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.86% | 97.29% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.61% | 95.89% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 86.45% | 100.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 85.68% | 98.05% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.79% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.75% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.13% | 94.45% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.76% | 95.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.68% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.29% | 86.92% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.85% | 93.18% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.80% | 93.56% |
| CHEMBL5028 | O14672 | ADAM10 | 82.79% | 97.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.75% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.47% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.35% | 100.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.65% | 100.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 81.27% | 95.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.89% | 92.62% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.72% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.19% | 91.07% |
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.
| Momordica charantia |
| PubChem | 132526270 |
| LOTUS | LTS0262233 |
| wikiData | Q105169207 |