6-[4-[5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-(2-hydroxy-6-methyl-4-oxoheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-sulfonic acid
| Internal ID | 116e330f-70f1-4566-a796-b4978c44d6ef |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 6-[4-[5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-(2-hydroxy-6-methyl-4-oxoheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-sulfonic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C56H92O26S/c1-21(2)16-26(57)19-56(9,69)34-11-10-29-28-18-33(31-17-27(83(70,71)72)12-14-54(31,7)30(28)13-15-55(29,34)8)78-51-44(68)46(37(61)24(5)76-51)80-53-48(82-50-42(66)40(64)36(60)23(4)75-50)43(67)45(25(6)77-53)79-52-47(38(62)32(58)20-73-52)81-49-41(65)39(63)35(59)22(3)74-49/h13,21-25,27-29,31-53,58-69H,10-12,14-20H2,1-9H3,(H,70,71,72) |
| InChI Key | XLHLBAVQYFHHSI-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C56H92O26S |
| Molecular Weight | 1213.40 g/mol |
| Exact Mass | 1212.55975421 g/mol |
| Topological Polar Surface Area (TPSA) | 415.00 Ų |
| XlogP | -2.70 |
| There are no found synonyms. |
![2D Structure of 6-[4-[5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-(2-hydroxy-6-methyl-4-oxoheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-sulfonic acid](https://plantaedb.com/storage/docs/compounds/2023/11/54849f60-8579-11ee-bb2b-65c4c973dd4c.jpg "2D Structure of 6-[4-[5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-(2-hydroxy-6-methyl-4-oxoheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-sulfonic acid")
| 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 | 99.33% | 97.25% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 98.27% | 85.31% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.02% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.21% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.90% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.51% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.24% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.54% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.79% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.47% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.29% | 85.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.88% | 96.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.76% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.17% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.03% | 97.14% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 88.62% | 94.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.33% | 100.00% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 87.65% | 92.78% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.22% | 86.92% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.97% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.15% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.11% | 100.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.71% | 97.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.70% | 91.24% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.66% | 90.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.69% | 94.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.46% | 90.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.29% | 92.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.21% | 96.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.68% | 97.50% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.43% | 94.66% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.42% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.32% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.87% | 94.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.46% | 95.71% |
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.
| There are no matching plants. |
| PubChem | 180716 |
| LOTUS | LTS0121232 |
| wikiData | Q105329983 |