(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-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-[[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
| Internal ID | 4942b3e9-4346-4131-8f04-96b42b2addbb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-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-[[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C64H108O31/c1-25(2)10-9-14-64(8,95-57-51(83)45(77)43(75)33(91-57)24-87-55-50(82)44(76)42(74)32(90-55)23-86-54-48(80)38(70)28(68)21-84-54)26-11-16-63(7)37(26)27(67)18-35-61(5)15-13-36(60(3,4)34(61)12-17-62(35,63)6)92-58-52(46(78)40(72)30(19-65)88-58)94-59-53(47(79)41(73)31(20-66)89-59)93-56-49(81)39(71)29(69)22-85-56/h10,26-59,65-83H,9,11-24H2,1-8H3/t26-,27+,28+,29+,30+,31+,32+,33+,34-,35+,36-,37-,38+,39-,40+,41+,42+,43+,44-,45-,46-,47-,48+,49+,50+,51+,52+,53+,54-,55-,56-,57-,58-,59-,61-,62+,63+,64-/m0/s1 |
| InChI Key | UIFSQNKEIFIEJO-NTGAWNEPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C64H108O31 |
| Molecular Weight | 1373.50 g/mol |
| Exact Mass | 1372.6874566 g/mol |
| Topological Polar Surface Area (TPSA) | 495.00 Ų |
| XlogP | -3.30 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-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-[[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/c63c92d0-862f-11ee-b3c9-75dee50d1292.jpg "2D Structure of (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-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-[[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.51% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.24% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.12% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.21% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.54% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.12% | 96.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.81% | 95.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.75% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.19% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.17% | 96.61% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.95% | 97.36% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.26% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.01% | 94.75% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 86.62% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.23% | 82.69% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 85.67% | 95.58% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.80% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.79% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.19% | 98.95% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.35% | 96.90% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.30% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.21% | 97.79% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.99% | 92.62% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.96% | 95.83% |
| CHEMBL5028 | O14672 | ADAM10 | 82.84% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.25% | 89.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.49% | 92.88% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.99% | 92.86% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.13% | 91.24% |
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.
| Panax notoginseng |
| PubChem | 154497106 |
| LOTUS | LTS0135875 |
| wikiData | Q105273356 |