3-[6-[[4,5-dihydroxy-3-[5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',15-dione
| Internal ID | c3311b31-880b-433b-9b4b-5009684f6698 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 3-[6-[[4,5-dihydroxy-3-[5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',15-dione |
| SMILES (Canonical) | CC1CC(=O)OC12CC(=O)C3(C2(CCC4=C3CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC1C(C(C(C(O1)C)O)O)O)O)O)O)C)C)C |
| SMILES (Isomeric) | CC1CC(=O)OC12CC(=O)C3(C2(CCC4=C3CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC1C(C(C(C(O1)C)O)O)O)O)O)O)C)C)C |
| InChI | InChI=1S/C54H84O27/c1-20-13-31(60)81-54(20)14-29(59)53(6)23-7-8-28-50(3,22(23)9-12-52(53,54)5)11-10-30(51(28,4)19-56)77-47-41(70)38(67)35(64)27(76-47)18-73-48-43(34(63)25(58)17-72-48)79-49-44(80-46-40(69)37(66)32(61)21(2)74-46)42(36(65)26(15-55)75-49)78-45-39(68)33(62)24(57)16-71-45/h20-21,24-28,30,32-49,55-58,61-70H,7-19H2,1-6H3 |
| InChI Key | QNSLDXRGMMBNKW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C54H84O27 |
| Molecular Weight | 1165.20 g/mol |
| Exact Mass | 1164.51999740 g/mol |
| Topological Polar Surface Area (TPSA) | 419.00 Ų |
| XlogP | -5.30 |
| There are no found synonyms. |
![2D Structure of 3-[6-[[4,5-dihydroxy-3-[5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',15-dione](https://plantaedb.com/storage/docs/compounds/2023/11/bcc76d70-858f-11ee-812f-8ba71a98ba44.jpg "2D Structure of 3-[6-[[4,5-dihydroxy-3-[5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',15-dione")
| 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 | 98.71% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.59% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.85% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.02% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.92% | 91.49% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 91.58% | 97.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.31% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.01% | 86.92% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.98% | 91.24% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.95% | 93.04% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 87.83% | 95.83% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.84% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.48% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.77% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.76% | 94.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.66% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.49% | 96.09% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.18% | 95.71% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.00% | 92.88% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.86% | 85.14% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.82% | 95.38% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.54% | 92.50% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 83.52% | 98.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.61% | 89.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.44% | 97.36% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.38% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.33% | 95.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.95% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.13% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.11% | 91.07% |
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 paradoxa |
| PubChem | 72832870 |
| LOTUS | LTS0143928 |
| wikiData | Q105224635 |