[16-[3,4-Dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,9,13-trimethyl-5'-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-3'-yl] acetate
| Internal ID | 5143c6ee-7ec3-4c79-b1f0-2e0802fe91e5 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | [16-[3,4-dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,9,13-trimethyl-5'-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-3'-yl] acetate |
| SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)OC11C(CC(CN1)COC1C(C(C(C(O1)CO)O)O)O)OC(=O)C |
| SMILES (Isomeric) | CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)OC11C(CC(CN1)COC1C(C(C(C(O1)CO)O)O)O)OC(=O)C |
| InChI | InChI=1S/C58H95NO29/c1-21-36-30(88-58(21)35(79-22(2)64)11-23(14-59-58)19-77-51-45(74)41(70)38(67)31(15-60)81-51)13-28-26-6-5-24-12-25(7-9-56(24,3)27(26)8-10-57(28,36)4)80-53-47(76)43(72)48(34(18-63)84-53)85-55-50(87-54-46(75)42(71)39(68)32(16-61)82-54)49(40(69)33(17-62)83-55)86-52-44(73)37(66)29(65)20-78-52/h21,23-55,59-63,65-76H,5-20H2,1-4H3 |
| InChI Key | VSQBWNYALURFOT-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C58H95NO29 |
| Molecular Weight | 1270.40 g/mol |
| Exact Mass | 1269.59897599 g/mol |
| Topological Polar Surface Area (TPSA) | 464.00 Ų |
| XlogP | -3.90 |
| AKOS040738672 |
![2D Structure of [16-[3,4-Dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,9,13-trimethyl-5'-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-3'-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/51d7bd70-8557-11ee-85d9-8d15868231cc.jpg "2D Structure of [16-[3,4-Dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,9,13-trimethyl-5'-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-3'-yl] 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.41% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.70% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 97.42% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.96% | 94.45% |
| CHEMBL204 | P00734 | Thrombin | 96.80% | 96.01% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.68% | 97.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 96.28% | 94.45% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 95.98% | 98.10% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.34% | 97.25% |
| CHEMBL233 | P35372 | Mu opioid receptor | 92.10% | 97.93% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.50% | 96.21% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.00% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.83% | 92.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.79% | 89.05% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.54% | 95.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.78% | 96.77% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.24% | 95.58% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.17% | 85.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.13% | 92.94% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.10% | 93.04% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 87.16% | 97.86% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.67% | 91.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.88% | 89.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.29% | 93.18% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.88% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.43% | 94.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.40% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.13% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.08% | 97.79% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 83.70% | 95.36% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.68% | 94.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.57% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.71% | 82.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.70% | 95.93% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 80.26% | 96.33% |
| CHEMBL5028 | O14672 | ADAM10 | 80.24% | 97.50% |
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 lycopersicum |
| PubChem | 73802965 |
| LOTUS | LTS0240287 |
| wikiData | Q105292433 |