(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-[3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-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]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
| Internal ID | 86041834-18fe-4d1e-abe3-efa6b6dc4b5d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-[3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-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]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(C)(CCC=C(C)C)C3CCC4(C3C(CC5C4(CCC6C5(CCC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)O)C)O)O)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(C)(CCC=C(C)C)C3CCC4(C3C(CC5C4(CCC6C5(CCC(C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)O)C)O)O)O)O)O)O |
| InChI | InChI=1S/C54H92O22/c1-23(2)11-10-15-54(9,76-48-44(68)40(64)37(61)29(73-48)22-69-46-42(66)38(62)34(58)24(3)70-46)25-12-17-53(8)33(25)26(57)19-31-51(6)16-14-32(50(4,5)30(51)13-18-52(31,53)7)74-49-45(41(65)36(60)28(21-56)72-49)75-47-43(67)39(63)35(59)27(20-55)71-47/h11,24-49,55-68H,10,12-22H2,1-9H3/t24-,25?,26?,27+,28+,29+,30?,31?,32?,33?,34-,35+,36+,37+,38+,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51?,52?,53?,54?/m0/s1 |
| InChI Key | YQKCHRBAJSATCG-HEZXINEZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C54H92O22 |
| Molecular Weight | 1093.30 g/mol |
| Exact Mass | 1092.60802456 g/mol |
| Topological Polar Surface Area (TPSA) | 357.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-[3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-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]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/acb2c1d0-8652-11ee-a48e-8b3ac79d8331.jpg "2D Structure of (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-[3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-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]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-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 | 98.39% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.48% | 97.25% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 96.21% | 97.36% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.03% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.23% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.79% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.16% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.61% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.29% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.26% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.66% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.03% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.29% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.21% | 94.75% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 85.07% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.27% | 93.04% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.18% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.00% | 91.49% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.16% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 83.01% | 95.58% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.93% | 96.90% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.52% | 95.83% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.42% | 100.00% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 81.07% | 99.43% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.02% | 97.14% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.81% | 95.38% |
| CHEMBL5028 | O14672 | ADAM10 | 80.79% | 97.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.10% | 95.89% |
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.
| Gymnema sylvestre |
| Gynostemma pentaphyllum |
| PubChem | 11968555 |
| LOTUS | LTS0039003 |
| wikiData | Q105352247 |