3-[6-[[3-[4-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-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-(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 | 6957decc-4fac-49f6-8031-6db4cdfc46c2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 3-[6-[[3-[4-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-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-(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) | CCC(=O)C1CC(C2(O1)CC(=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)OC1C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)C)O)O)O)O)O)O)C)C)C)C |
| SMILES (Isomeric) | CCC(=O)C1CC(C2(O1)CC(=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)OC1C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)C)O)O)O)O)O)O)C)C)C)C |
| InChI | InChI=1S/C62H98O31/c1-8-27(66)30-15-23(2)62(93-30)16-35(69)61(7)26-9-10-34-58(4,25(26)11-14-60(61,62)6)13-12-36(59(34,5)22-65)88-53-47(80)44(77)41(74)33(87-53)21-83-55-49(38(71)28(67)19-81-55)91-57-51(92-52-46(79)43(76)37(70)24(3)84-52)48(42(75)32(18-64)86-57)89-56-50(39(72)29(68)20-82-56)90-54-45(78)40(73)31(17-63)85-54/h23-24,28-34,36-57,63-65,67-68,70-80H,8-22H2,1-7H3 |
| InChI Key | YUPKAZUBNXABFX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C62H98O31 |
| Molecular Weight | 1339.40 g/mol |
| Exact Mass | 1338.6092063 g/mol |
| Topological Polar Surface Area (TPSA) | 478.00 Ų |
| XlogP | -5.60 |
| There are no found synonyms. |
![2D Structure of 3-[6-[[3-[4-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-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-(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/2023/11/215d5b20-84ca-11ee-9701-5dab40aaa91f.jpg "2D Structure of 3-[6-[[3-[4-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-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-(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 | 98.03% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.78% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.44% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.57% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.51% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.37% | 98.95% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 90.43% | 95.38% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.82% | 96.61% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.75% | 91.24% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.59% | 86.92% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.32% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.90% | 94.75% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.79% | 93.04% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.51% | 92.62% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.44% | 97.05% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.98% | 95.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.31% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.98% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.32% | 96.90% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.25% | 89.00% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 85.00% | 98.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.99% | 91.19% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.77% | 95.93% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.31% | 97.36% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.95% | 96.77% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.26% | 96.21% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.14% | 95.83% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.77% | 92.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.42% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.27% | 95.56% |
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 |
| Leopoldia comosa |
| PubChem | 13917728 |
| LOTUS | LTS0033603 |
| wikiData | Q105364285 |