(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-6-[[(3S,4R,8R,9S,10R,13R,14S,15S,17R)-4,15-dihydroxy-17-[(E,2R,5R)-1-hydroxy-5-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-[(2S,3S,4R,5R)-4,5-dihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 0e5b4a91-f4eb-46b6-8a59-537f4bcdd36e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | (2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-6-[[(3S,4R,8R,9S,10R,13R,14S,15S,17R)-4,15-dihydroxy-17-[(E,2R,5R)-1-hydroxy-5-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-[(2S,3S,4R,5R)-4,5-dihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CCC(C)C=CC(CO)C1CC(C2C1(CCC3C2CC=C4C3(CCC(C4O)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)O |
| SMILES (Isomeric) | CC[C@@H](C)/C=C/[C@@H](CO)[C@H]1C[C@@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H]([C@@H]4O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@H]([C@@H]([C@@H](CO7)O)O)O[C@@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)C)C)O |
| InChI | InChI=1S/C50H82O23/c1-5-20(2)6-7-21(15-51)25-14-26(55)32-22-8-9-24-33(57)28(11-13-49(24,3)23(22)10-12-50(25,32)4)67-47-41(65)43(42(31(18-54)70-47)71-45-39(63)37(61)35(59)29(16-52)68-45)72-48-44(34(58)27(56)19-66-48)73-46-40(64)38(62)36(60)30(17-53)69-46/h6-7,9,20-23,25-48,51-65H,5,8,10-19H2,1-4H3/b7-6+/t20-,21+,22-,23+,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-,50-/m1/s1 |
| InChI Key | NAUDNRAFXLZZSU-FITVWKAJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C50H82O23 |
| Molecular Weight | 1051.20 g/mol |
| Exact Mass | 1050.52468886 g/mol |
| Topological Polar Surface Area (TPSA) | 377.00 Ų |
| XlogP | -2.80 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-6-[[(3S,4R,8R,9S,10R,13R,14S,15S,17R)-4,15-dihydroxy-17-[(E,2R,5R)-1-hydroxy-5-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-[(2S,3S,4R,5R)-4,5-dihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/5bf4f070-8569-11ee-9517-af7bf3ac7c59.jpg "2D Structure of (2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-6-[[(3S,4R,8R,9S,10R,13R,14S,15S,17R)-4,15-dihydroxy-17-[(E,2R,5R)-1-hydroxy-5-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-[(2S,3S,4R,5R)-4,5-dihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.19% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.10% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.08% | 96.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 97.35% | 95.58% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.57% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.11% | 90.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.50% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.19% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.85% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.71% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.14% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.97% | 96.61% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.38% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.02% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.61% | 96.43% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.97% | 97.79% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.59% | 95.89% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.19% | 94.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.94% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.81% | 100.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.35% | 94.08% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.73% | 89.05% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.68% | 93.56% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.62% | 95.83% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.41% | 98.10% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.87% | 89.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.68% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.67% | 95.50% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.49% | 96.37% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.11% | 90.71% |
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.
| Piper nigrum |
| PubChem | 162899462 |
| LOTUS | LTS0266265 |
| wikiData | Q105161144 |