3-[6-[[3-[4-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,4-bis(hydroxymethyl)-4',10,13,14-tetramethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
| Internal ID | 2d8d4e3f-276e-4e37-a03b-0cc5b0351889 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 3-[6-[[3-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,4-bis(hydroxymethyl)-4',10,13,14-tetramethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one |
| SMILES (Canonical) | CC1CC(=O)OC12CCC3(C2(CCC4=C3CCC5C4(CCC(C5(CO)CO)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)OC1C(C(C(C(O1)C)O)O)O)O)O)O)C)C)C |
| SMILES (Isomeric) | CC1CC(=O)OC12CCC3(C2(CCC4=C3CCC5C4(CCC(C5(CO)CO)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)OC1C(C(C(C(O1)C)O)O)O)O)O)O)C)C)C |
| InChI | InChI=1S/C61H98O33/c1-22-14-33(68)94-61(22)13-12-58(4)25-6-7-31-57(3,24(25)8-11-59(58,61)5)10-9-32(60(31,20-65)21-66)89-52-45(80)42(77)38(73)30(88-52)19-83-54-48(35(70)26(67)18-82-54)92-56-50(93-51-44(79)40(75)34(69)23(2)84-51)47(39(74)29(17-64)87-56)90-55-49(43(78)37(72)28(16-63)86-55)91-53-46(81)41(76)36(71)27(15-62)85-53/h22-23,26-32,34-56,62-67,69-81H,6-21H2,1-5H3 |
| InChI Key | GDZMEFLOENYHBY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C61H98O33 |
| Molecular Weight | 1359.40 g/mol |
| Exact Mass | 1358.5990356 g/mol |
| Topological Polar Surface Area (TPSA) | 521.00 Ų |
| XlogP | -6.90 |
| There are no found synonyms. |
![2D Structure of 3-[6-[[3-[4-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,4-bis(hydroxymethyl)-4',10,13,14-tetramethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one](https://plantaedb.com/storage/docs/compounds/2023/11/da57f510-854a-11ee-b056-73a87593f597.jpg "2D Structure of 3-[6-[[3-[4-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,4-bis(hydroxymethyl)-4',10,13,14-tetramethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one")
| 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 | 98.98% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.24% | 98.95% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.90% | 97.36% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.86% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.71% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.13% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.36% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.94% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.78% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.92% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.83% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.50% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.22% | 95.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.16% | 91.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.82% | 95.89% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.47% | 86.92% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.09% | 97.05% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.88% | 92.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.67% | 95.56% |
| CHEMBL233 | P35372 | Mu opioid receptor | 84.58% | 97.93% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.05% | 95.38% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.81% | 95.71% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.73% | 95.83% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 82.93% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.70% | 94.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.34% | 93.04% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.30% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.98% | 96.43% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.59% | 92.88% |
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.
| Scilla luciliae |
| PubChem | 163048149 |
| LOTUS | LTS0241629 |
| wikiData | Q105007039 |