[3',16-Dihydroxy-14-[5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-9,13-dimethyl-5'-methylidene-4'-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-7-yl]methyl acetate
| Internal ID | 07416d8b-5668-4006-be0d-f94e4fb63bcb |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | [3',16-dihydroxy-14-[5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-9,13-dimethyl-5'-methylidene-4'-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-7-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C52H80O25/c1-18-15-69-52(45(66)42(18)74-47-40(64)37(61)33(57)19(2)70-47)27(16-67-21(4)54)32-29(77-52)13-26-24-8-7-22-11-23(55)12-31(51(22,6)25(24)9-10-50(26,32)5)73-49-44(76-48-41(65)38(62)34(58)20(3)71-48)43(36(60)30(14-53)72-49)75-46-39(63)35(59)28(56)17-68-46/h7,19-20,23-49,53,55-66H,1,8-17H2,2-6H3 |
| InChI Key | YRXCJWJLZOBZOM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C52H80O25 |
| Molecular Weight | 1105.20 g/mol |
| Exact Mass | 1104.49886803 g/mol |
| Topological Polar Surface Area (TPSA) | 382.00 Ų |
| XlogP | -4.00 |
| There are no found synonyms. |
![2D Structure of [3',16-Dihydroxy-14-[5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-9,13-dimethyl-5'-methylidene-4'-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-7-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ce32cfb0-85c5-11ee-b4b2-5dc4af4a57ab.jpg "2D Structure of [3',16-Dihydroxy-14-[5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-9,13-dimethyl-5'-methylidene-4'-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-7-yl]methyl acetate")
| 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 | 98.61% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.33% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.44% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.44% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.15% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.84% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.81% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.19% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.94% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.51% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.02% | 96.61% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.73% | 92.50% |
| CHEMBL204 | P00734 | Thrombin | 86.91% | 96.01% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 86.59% | 97.53% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.49% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.36% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.08% | 94.73% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.68% | 96.43% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.30% | 96.77% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.10% | 93.04% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.91% | 96.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.51% | 91.24% |
| CHEMBL5028 | O14672 | ADAM10 | 81.30% | 97.50% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.01% | 92.88% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.30% | 98.95% |
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.
| Clintonia udensis |
| PubChem | 163030650 |
| LOTUS | LTS0085625 |
| wikiData | Q105353198 |