2-[2-[[4a,6a,7-trimethyl-8-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | 185b2c9f-2ed3-4283-83fa-6d59d19804b7 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | 2-[2-[[4a,6a,7-trimethyl-8-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6(C(C5CC=C4C3)CC7=C6C(=C(C=C7)CCC(C)COC8C(C(C(C(O8)CO)O)O)O)C)C)C)CO)O)OC9C(C(C(CO9)O)O)O)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6(C(C5CC=C4C3)CC7=C6C(=C(C=C7)CCC(C)COC8C(C(C(C(O8)CO)O)O)O)C)C)C)CO)O)OC9C(C(C(CO9)O)O)O)O)O)O |
| InChI | InChI=1S/C52H80O20/c1-22(20-65-47-43(63)41(61)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(72-49-44(64)40(60)36(56)24(3)67-49)45(39(59)34(19-54)70-50)71-48-42(62)37(57)32(55)21-66-48/h8-10,22,24,28-34,36-50,53-64H,6-7,11-21H2,1-5H3 |
| InChI Key | JYOHIBZEEAHBAU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C52H80O20 |
| Molecular Weight | 1025.20 g/mol |
| Exact Mass | 1024.52429494 g/mol |
| Topological Polar Surface Area (TPSA) | 317.00 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
![2D Structure of 2-[2-[[4a,6a,7-trimethyl-8-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/102ac5c0-8568-11ee-8a48-937541ec40d2.jpg "2D Structure of 2-[2-[[4a,6a,7-trimethyl-8-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-4-(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 | 98.89% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.69% | 96.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 97.18% | 89.05% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.18% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.90% | 95.93% |
| CHEMBL233 | P35372 | Mu opioid receptor | 94.46% | 97.93% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.16% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.73% | 97.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.39% | 97.36% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.31% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.87% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.98% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.76% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.36% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.35% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.19% | 89.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.91% | 91.71% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.65% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.50% | 94.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.93% | 93.18% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.91% | 93.31% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.10% | 91.24% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.00% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.86% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.82% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.48% | 89.62% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.95% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.65% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.32% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.18% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.49% | 92.62% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 80.11% | 99.09% |
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 | 73821788 |
| LOTUS | LTS0254044 |
| wikiData | Q105137129 |