(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-(6-hydroxy-6-methylhept-1-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-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 47dbdee6-1e38-4680-82ca-6d89b1a8c870 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-(6-hydroxy-6-methylhept-1-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-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H62O9/c1-19(10-9-13-32(2,3)43)20-11-15-35(7)26(20)21(38)16-24-34(6)14-12-25(39)33(4,5)30(34)22(17-36(24,35)8)44-31-29(42)28(41)27(40)23(18-37)45-31/h20-31,37-43H,1,9-18H2,2-8H3/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,34-,35-,36-/m1/s1 |
| InChI Key | NAZVBLNKFABUDF-WKTDWBCKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H62O9 |
| Molecular Weight | 638.90 g/mol |
| Exact Mass | 638.43938355 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 4.40 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-(6-hydroxy-6-methylhept-1-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-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/4549ec60-862d-11ee-bdf3-3585553e91e7.jpg "2D Structure of (2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-(6-hydroxy-6-methylhept-1-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-6-yl]oxy]-6-(hydroxymethyl)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 | 98.39% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.20% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.97% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 96.53% | 97.79% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.16% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.73% | 96.09% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 93.87% | 97.64% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 93.37% | 96.21% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 91.41% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.72% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.67% | 95.93% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 87.66% | 92.98% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 87.44% | 99.43% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 87.30% | 97.86% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 87.19% | 95.58% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.71% | 95.50% |
| CHEMBL4105786 | P41182 | B-cell lymphoma 6 protein | 86.02% | 92.86% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.01% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.96% | 98.10% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.58% | 92.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.79% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.74% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.57% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.53% | 100.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 84.52% | 90.24% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.89% | 82.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.50% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.37% | 96.77% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.23% | 97.33% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.73% | 95.38% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.67% | 93.18% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.24% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.21% | 89.05% |
| CHEMBL3589 | P55263 | Adenosine kinase | 82.07% | 98.05% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.72% | 95.83% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 81.05% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.50% | 97.14% |
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 | 122182599 |
| LOTUS | LTS0124793 |
| wikiData | Q105176666 |