(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E)-7-hydroxy-6-methyl-2-(1,3,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-5-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
| Internal ID | 65bbc0ba-b85c-4976-8b0f-aac35802189f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E)-7-hydroxy-6-methyl-2-(1,3,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-5-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H72O15/c1-20(17-43)9-8-12-41(6,57-37-35(53)33(51)31(49)24(56-37)19-54-36-34(52)32(50)30(48)23(18-44)55-36)21-10-13-40(5)29(21)22(45)15-26-39(40,4)14-11-25-38(2,3)27(46)16-28(47)42(25,26)7/h9,21-37,43-53H,8,10-19H2,1-7H3/b20-9+/t21?,22?,23-,24-,25?,26?,27?,28?,29?,30-,31-,32+,33+,34-,35-,36-,37+,39?,40?,41?,42?/m1/s1 |
| InChI Key | UPFQIXOSFLDMMG-GUKKYGQMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C42H72O15 |
| Molecular Weight | 817.00 g/mol |
| Exact Mass | 816.48712159 g/mol |
| Topological Polar Surface Area (TPSA) | 259.00 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E)-7-hydroxy-6-methyl-2-(1,3,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-5-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/f7ef8cc0-84b7-11ee-b85f-5f8f7a2c4009.jpg "2D Structure of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E)-7-hydroxy-6-methyl-2-(1,3,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-5-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.23% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.80% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.26% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.08% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.89% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.14% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.08% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.65% | 95.93% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.57% | 97.79% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.68% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.45% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.90% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.11% | 92.94% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.73% | 95.38% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.41% | 97.36% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 83.31% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.08% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.12% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.05% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.05% | 96.95% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.90% | 95.83% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.50% | 96.90% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.30% | 100.00% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 80.01% | 80.33% |
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.
| Gynostemma compressum |
| PubChem | 11968525 |
| LOTUS | LTS0091755 |
| wikiData | Q105276771 |