2-[4-[16-Hydroxy-19-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 1a5b63bb-8463-4123-8ca9-0d8fc640b372 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 2-[4-[16-hydroxy-19-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CC(C5C4(CCC(C5)O)C)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)OC |
| SMILES (Isomeric) | CC1C2C(CC3C2(CCC4C3CC(C5C4(CCC(C5)O)C)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)OC |
| InChI | InChI=1S/C52H88O25/c1-20(19-69-46-41(65)38(62)34(58)29(15-53)71-46)6-11-52(68-5)21(2)33-28(77-52)14-25-23-13-27(26-12-22(57)7-9-50(26,3)24(23)8-10-51(25,33)4)70-49-45(76-48-43(67)40(64)36(60)31(17-55)73-48)44(37(61)32(18-56)74-49)75-47-42(66)39(63)35(59)30(16-54)72-47/h20-49,53-67H,6-19H2,1-5H3 |
| InChI Key | ZJOXSPSCBVCITR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C52H88O25 |
| Molecular Weight | 1113.20 g/mol |
| Exact Mass | 1112.56146829 g/mol |
| Topological Polar Surface Area (TPSA) | 396.00 Ų |
| XlogP | -1.70 |
| There are no found synonyms. |
![2D Structure of 2-[4-[16-Hydroxy-19-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/89915ba0-86d7-11ee-bab5-1f6caf9ef572.jpg "2D Structure of 2-[4-[16-Hydroxy-19-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.88% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.83% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.53% | 96.61% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 92.49% | 98.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.29% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.01% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.45% | 95.93% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.13% | 96.21% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.93% | 92.86% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.73% | 92.88% |
| CHEMBL204 | P00734 | Thrombin | 89.48% | 96.01% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 88.65% | 95.58% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 88.63% | 92.98% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 88.23% | 92.78% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.54% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.28% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.20% | 95.89% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 86.84% | 93.18% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 86.35% | 92.38% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 86.14% | 95.36% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.69% | 89.05% |
| CHEMBL233 | P35372 | Mu opioid receptor | 85.64% | 97.93% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 85.29% | 97.34% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.10% | 92.50% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.83% | 91.03% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.00% | 100.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.89% | 94.08% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.86% | 97.29% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 83.53% | 97.86% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.53% | 97.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.34% | 96.47% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 82.59% | 91.96% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.95% | 96.43% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.88% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.53% | 95.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.24% | 97.79% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.12% | 98.05% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.09% | 98.46% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 80.03% | 98.35% |
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.
| Camassia cusickii |
| PubChem | 162861272 |
| LOTUS | LTS0070384 |
| wikiData | Q105378038 |