3-[6-[[3-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-15-one
| Internal ID | bccf3977-825a-4968-851c-4494676afccc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 3-[6-[[3-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-15-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C61H96O31/c1-7-27(66)30-14-24(2)61(92-30)15-35(69)59(6)26-8-9-34-56(3,25(26)10-13-58(59,61)5)12-11-36(57(34,4)21-64)87-50-44(77)42(75)40(73)33(86-50)20-82-52-46(37(70)28(67)18-80-52)90-54-48(91-55-49(78)60(79,22-65)23-83-55)45(41(74)32(17-63)85-54)88-53-47(38(71)29(68)19-81-53)89-51-43(76)39(72)31(16-62)84-51/h24,28-34,36-55,62-65,67-68,70-79H,7-23H2,1-6H3 |
| InChI Key | PAJBDZQQSZVJGC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C61H96O31 |
| Molecular Weight | 1325.40 g/mol |
| Exact Mass | 1324.5935563 g/mol |
| Topological Polar Surface Area (TPSA) | 478.00 Ų |
| XlogP | -5.80 |
| There are no found synonyms. |
![2D Structure of 3-[6-[[3-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-15-one](https://plantaedb.com/storage/docs/compounds/2023/11/96971430-8546-11ee-ac14-830896621dac.jpg "2D Structure of 3-[6-[[3-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-15-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 | 97.55% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.57% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.54% | 97.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 93.58% | 91.24% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 93.39% | 86.92% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 93.02% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.83% | 95.93% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 90.01% | 95.38% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.86% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.63% | 86.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.49% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.46% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.27% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.18% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.16% | 98.95% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.98% | 97.05% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.65% | 96.90% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.21% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.67% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.19% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.12% | 96.61% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.87% | 94.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.82% | 92.62% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.78% | 96.77% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.51% | 92.88% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.13% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.78% | 91.07% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.51% | 92.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.06% | 96.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.37% | 93.04% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.25% | 98.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.05% | 82.69% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.49% | 95.71% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.83% | 100.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.72% | 96.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.47% | 82.50% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.11% | 95.83% |
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.
| Bellevalia romana |
| PubChem | 14634455 |
| LOTUS | LTS0181512 |
| wikiData | Q105204553 |