(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(2S,4aR,4bS,6aS,7R,11aS,11bR)-4a,6a,7-trimethyl-8-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,7,8,11,11a,11b,12-dodecahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | 53e3ba34-ad9a-476a-992b-7a00abe37644 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(2S,4aR,4bS,6aS,7R,11aS,11bR)-4a,6a,7-trimethyl-8-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,7,8,11,11a,11b,12-dodecahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C=CC2=C1C3(CCC4C(C3C2)CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(CO7)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)CCC(C)COC9C(C(C(C(O9)CO)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@]6([C@H]([C@@H]5CC=C4C3)CC7=C6[C@@H](C(C=C7)CCC(C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)CO)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)O)O |
| InChI | InChI=1S/C52H82O20/c1-22(20-65-47-42(62)40(60)38(58)33(18-53)69-47)6-7-25-8-9-26-16-31-29-11-10-27-17-28(12-14-51(27,4)30(29)13-15-52(31,5)35(26)23(25)2)68-50-46(72-49-43(63)39(59)36(56)24(3)67-49)44(64)45(34(19-54)70-50)71-48-41(61)37(57)32(55)21-66-48/h8-10,22-25,28-34,36-50,53-64H,6-7,11-21H2,1-5H3/t22?,23-,24+,25?,28+,29-,30+,31+,32-,33-,34-,36+,37+,38-,39-,40+,41-,42-,43-,44+,45-,46-,47-,48+,49+,50-,51+,52+/m1/s1 |
| InChI Key | BFCKDWJYBWNSJR-DMWBTIJQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C52H82O20 |
| Molecular Weight | 1027.20 g/mol |
| Exact Mass | 1026.53994500 g/mol |
| Topological Polar Surface Area (TPSA) | 317.00 Ų |
| XlogP | -0.50 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(2S,4aR,4bS,6aS,7R,11aS,11bR)-4a,6a,7-trimethyl-8-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,7,8,11,11a,11b,12-dodecahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/f048d310-843f-11ee-aa18-1961d9074bd1.jpg "2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(2S,4aR,4bS,6aS,7R,11aS,11bR)-4a,6a,7-trimethyl-8-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,7,8,11,11a,11b,12-dodecahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.24% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.49% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 98.30% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.62% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.88% | 94.75% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 95.74% | 89.05% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 94.93% | 95.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.08% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.51% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.35% | 100.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 91.40% | 89.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.15% | 89.00% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 87.88% | 94.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.82% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.50% | 96.61% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.33% | 90.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.87% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.55% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.40% | 95.89% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.79% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.57% | 97.29% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.36% | 97.36% |
| CHEMBL233 | P35372 | Mu opioid receptor | 84.21% | 97.93% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.92% | 97.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.73% | 94.45% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.40% | 93.18% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 82.72% | 98.46% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.27% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.26% | 98.10% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.02% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.88% | 96.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.20% | 91.71% |
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.
| Solanum aethiopicum |
| PubChem | 101248367 |
| LOTUS | LTS0258642 |
| wikiData | Q104933942 |