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-(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 | a34c3900-665b-4424-bcdc-714fba9da488 |
| 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-(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(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)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(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)C |
| InChI | InChI=1S/C64H102O33/c1-8-27(69)29-15-23(2)64(97-29)16-35(71)63(7)26-9-10-34-60(4,25(26)11-14-62(63,64)6)13-12-36(61(34,5)22-68)92-55-48(83)45(80)41(76)33(91-55)21-86-57-51(38(73)28(70)20-85-57)95-59-53(96-54-47(82)43(78)37(72)24(3)87-54)50(42(77)32(19-67)90-59)93-58-52(46(81)40(75)31(18-66)89-58)94-56-49(84)44(79)39(74)30(17-65)88-56/h23-24,28-34,36-59,65-68,70,72-84H,8-22H2,1-7H3 |
| InChI Key | FDRNGSFNNLJDMV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C64H102O33 |
| Molecular Weight | 1399.50 g/mol |
| Exact Mass | 1398.6303357 g/mol |
| Topological Polar Surface Area (TPSA) | 518.00 Ų |
| XlogP | -6.30 |
| 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-(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/c3769e90-85b7-11ee-a881-5733dd9c8564.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-(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 | 98.41% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.34% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.15% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.89% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.42% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.36% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.93% | 98.95% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 90.89% | 95.38% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.87% | 91.24% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.63% | 94.75% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.52% | 95.50% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.45% | 86.92% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.32% | 94.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.87% | 93.04% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.58% | 92.62% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.92% | 97.05% |
| 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 | 85.73% | 96.90% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.25% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.10% | 95.93% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 85.00% | 98.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.96% | 97.36% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.88% | 91.19% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.10% | 96.77% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.75% | 91.49% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.70% | 96.21% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.43% | 92.50% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.14% | 95.83% |
| 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.
| Scilla luciliae |
| PubChem | 85389307 |
| LOTUS | LTS0236119 |
| wikiData | Q104993723 |