(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,7S,8R,9R,10S,13R,14R,17S)-7-hydroxy-17-[(E,2S)-6-hydroxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-4-en-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]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | c4b7efd0-7c65-43ea-b025-12f90f778ac6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,7S,8R,9R,10S,13R,14R,17S)-7-hydroxy-17-[(E,2S)-6-hydroxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-4-en-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]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6C(CCC6(C5(C(CC4C3(C)C)O)C)C)C(C)(CC=CC(C)(C)O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)CO)O)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H](CC[C@]6([C@@]5([C@H](C[C@H]4C3(C)C)O)C)C)[C@](C)(C/C=C/C(C)(C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C)CO)O)O)O)O)O |
| InChI | InChI=1S/C54H92O23/c1-23-33(58)37(62)42(67)46(71-23)76-44-40(65)35(60)27(21-56)73-48(44)75-32-14-17-51(6)29-12-11-24-25(13-18-52(24,7)54(29,9)31(57)19-30(51)50(32,4)5)53(8,16-10-15-49(2,3)69)77-47-43(68)39(64)36(61)28(74-47)22-70-45-41(66)38(63)34(59)26(20-55)72-45/h10,15,23-48,55-69H,11-14,16-22H2,1-9H3/b15-10+/t23-,24+,25-,26+,27+,28+,29+,30-,31-,32-,33-,34+,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45+,46-,47-,48-,51+,52+,53-,54-/m0/s1 |
| InChI Key | RLRXCZFZGCXHMY-UAMCLMMYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C54H92O23 |
| Molecular Weight | 1109.30 g/mol |
| Exact Mass | 1108.60293918 g/mol |
| Topological Polar Surface Area (TPSA) | 377.00 Ų |
| XlogP | -0.90 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,7S,8R,9R,10S,13R,14R,17S)-7-hydroxy-17-[(E,2S)-6-hydroxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-4-en-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]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/aa4473b0-84b6-11ee-b1ab-412f54ce6a9d.jpg "2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,7S,8R,9R,10S,13R,14R,17S)-7-hydroxy-17-[(E,2S)-6-hydroxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-4-en-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]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.23% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.65% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.73% | 96.61% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.22% | 95.93% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 92.91% | 97.36% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.78% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.29% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.01% | 96.09% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 88.97% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.13% | 89.00% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 87.78% | 97.64% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.46% | 92.94% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.36% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.97% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.92% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.97% | 94.75% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.33% | 95.38% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.87% | 95.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.78% | 97.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.25% | 99.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.73% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.71% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.66% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.66% | 95.56% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.50% | 97.93% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 81.90% | 99.43% |
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.
| Luffa operculata |
| PubChem | 21607569 |
| LOTUS | LTS0074771 |
| wikiData | Q105240476 |