(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-6-[[(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-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | a42386ae-ad02-4c9a-9518-578f2781566b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-6-[[(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-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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(C(O7)C)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](O[C@H]([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@H]4CC[C@@]5([C@H]6CC[C@]7([C@H]([C@@H]6CC=C5C4)CC8=C7[C@@H](C(C=C8)CCC(C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)CO)O)O)O |
| InChI | InChI=1S/C53H84O20/c1-22(21-66-48-42(62)41(61)38(58)33(19-54)70-48)7-8-26-9-10-27-17-32-30-12-11-28-18-29(13-15-52(28,5)31(30)14-16-53(32,6)35(27)23(26)2)69-51-47(73-50-44(64)40(60)37(57)25(4)68-50)45(65)46(34(20-55)71-51)72-49-43(63)39(59)36(56)24(3)67-49/h9-11,22-26,29-34,36-51,54-65H,7-8,12-21H2,1-6H3/t22?,23-,24+,25+,26?,29+,30-,31+,32+,33-,34-,36+,37+,38-,39-,40-,41+,42-,43-,44-,45+,46-,47-,48-,49+,50+,51-,52+,53+/m1/s1 |
| InChI Key | IHEQNTSGMNXGIC-SDIOIGOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C53H84O20 |
| Molecular Weight | 1041.20 g/mol |
| Exact Mass | 1040.55559506 g/mol |
| Topological Polar Surface Area (TPSA) | 317.00 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-6-[[(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-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/2b9a5430-858f-11ee-8003-43adbfae3c46.jpg "2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-6-[[(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-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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 | 98.92% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.49% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.83% | 95.93% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 96.82% | 89.05% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.48% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.50% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.60% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.26% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.93% | 97.09% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 90.24% | 95.92% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 89.62% | 94.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.46% | 95.89% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 88.38% | 89.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.80% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.87% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.05% | 86.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.77% | 90.08% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 85.73% | 98.46% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.50% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.32% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.69% | 94.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.50% | 96.61% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.97% | 98.10% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.79% | 97.36% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.27% | 93.18% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.56% | 97.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.81% | 94.45% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 81.00% | 96.31% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.00% | 97.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.95% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.09% | 100.00% |
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 | 101248366 |
| LOTUS | LTS0033719 |
| wikiData | Q105112961 |