3-[6-[[3-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-3',4,5',10,13,14-hexamethyl-5'-propanoylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-15-one
| Internal ID | ed249f20-d652-402e-b31a-06430b905a6b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 3-[6-[[3-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-3',4,5',10,13,14-hexamethyl-5'-propanoylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-15-one |
| SMILES (Canonical) | CCC(=O)C1(CC(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)O)OC9C(C(CO9)(CO)O)O)O)O)O)C)C)C)C)C |
| SMILES (Isomeric) | CCC(=O)C1(CC(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)O)OC9C(C(CO9)(CO)O)O)O)O)O)C)C)C)C)C |
| InChI | InChI=1S/C52H82O23/c1-8-30(57)48(5)15-23(2)52(75-48)16-31(58)50(7)25-9-10-29-46(3,24(25)11-14-49(50,52)6)13-12-32(47(29,4)20-54)72-42-38(64)36(62)35(61)28(71-42)19-68-43-39(33(59)26(56)18-67-43)73-44-40(37(63)34(60)27(17-53)70-44)74-45-41(65)51(66,21-55)22-69-45/h23,26-29,32-45,53-56,59-66H,8-22H2,1-7H3 |
| InChI Key | VYJUXLFTQPZHRI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C52H82O23 |
| Molecular Weight | 1075.20 g/mol |
| Exact Mass | 1074.52468886 g/mol |
| Topological Polar Surface Area (TPSA) | 360.00 Ų |
| XlogP | -3.10 |
| There are no found synonyms. |
![2D Structure of 3-[6-[[3-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-3',4,5',10,13,14-hexamethyl-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/e6baace0-853f-11ee-9653-9d2350edf473.jpg "2D Structure of 3-[6-[[3-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-3',4,5',10,13,14-hexamethyl-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 | 97.99% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.94% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.25% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.93% | 92.94% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 93.55% | 91.24% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 93.16% | 86.92% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.88% | 99.23% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 90.90% | 83.57% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.72% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.38% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.86% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.65% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.38% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.88% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.81% | 86.33% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 88.44% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.37% | 92.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.02% | 93.04% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.96% | 94.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.01% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.19% | 89.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.50% | 95.50% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.19% | 92.88% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.05% | 95.38% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.46% | 95.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.98% | 91.19% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.86% | 96.90% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.80% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.76% | 96.09% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 83.67% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.48% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.16% | 91.07% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.10% | 96.43% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.38% | 97.05% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.14% | 91.49% |
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 | 163005640 |
| LOTUS | LTS0151247 |
| wikiData | Q105299041 |