[(1R,5R,6R,9R,12S,15R,19S)-15,19-dihydroxy-6-[(1S)-1-[(1R,2S,4R,6R)-2-[(3R)-3-[(2S,10R,13R,14R,17R)-2-hydroxy-4,4,10,13-tetramethyl-3-oxo-2,7,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1,7,7-trimethyl-3,8-dioxabicyclo[4.2.1]nonan-4-yl]ethyl]-5,14,14-trimethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadec-2(10)-en-12-yl] hydrogen sulfate
| Internal ID | 88f7fa30-3045-4acf-9bf3-0ec77096fcc6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(1R,5R,6R,9R,12S,15R,19S)-15,19-dihydroxy-6-[(1S)-1-[(1R,2S,4R,6R)-2-[(3R)-3-[(2S,10R,13R,14R,17R)-2-hydroxy-4,4,10,13-tetramethyl-3-oxo-2,7,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1,7,7-trimethyl-3,8-dioxabicyclo[4.2.1]nonan-4-yl]ethyl]-5,14,14-trimethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadec-2(10)-en-12-yl] hydrogen sulfate |
| SMILES (Canonical) | CC(CCC1C2(CC(CC(O1)C(C)C3CCC4C3(CCC5=C4CC(C6C57CC(C(C6(C)C)(OC7)O)O)OS(=O)(=O)O)C)C(O2)(C)C)C)C8CCC9C8(CCC1=C9CC=C2C1(CC(C(=O)C2(C)C)O)C)C |
| SMILES (Isomeric) | C[C@H](CC[C@H]1[C@]2(C[C@@H](C[C@@H](O1)[C@@H](C)[C@H]3CC[C@@H]4[C@@]3(CCC5=C4C[C@@H](C6[C@]57C[C@@H]([C@@](C6(C)C)(OC7)O)O)OS(=O)(=O)O)C)C(O2)(C)C)C)[C@H]8CC[C@@H]9[C@@]8(CCC1=C9CC=C2[C@@]1(C[C@@H](C(=O)C2(C)C)O)C)C |
| InChI | InChI=1S/C58H88O11S/c1-31(36-15-17-38-34-14-19-45-50(3,4)49(61)42(59)28-55(45,11)40(34)21-23-53(36,38)9)13-20-47-56(12)27-33(52(7,8)69-56)25-43(67-47)32(2)37-16-18-39-35-26-44(68-70(63,64)65)48-51(5,6)58(62)46(60)29-57(48,30-66-58)41(35)22-24-54(37,39)10/h19,31-33,36-39,42-44,46-48,59-60,62H,13-18,20-30H2,1-12H3,(H,63,64,65)/t31-,32+,33-,36-,37-,38+,39+,42+,43-,44+,46+,47+,48?,53-,54-,55-,56-,57+,58+/m1/s1 |
| InChI Key | ZNGDBQABNXVUBW-MYWVAYJYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C58H88O11S |
| Molecular Weight | 993.40 g/mol |
| Exact Mass | 992.60473479 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | 8.60 |
| There are no found synonyms. |
![2D Structure of [(1R,5R,6R,9R,12S,15R,19S)-15,19-dihydroxy-6-[(1S)-1-[(1R,2S,4R,6R)-2-[(3R)-3-[(2S,10R,13R,14R,17R)-2-hydroxy-4,4,10,13-tetramethyl-3-oxo-2,7,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1,7,7-trimethyl-3,8-dioxabicyclo[4.2.1]nonan-4-yl]ethyl]-5,14,14-trimethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadec-2(10)-en-12-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/e20aba70-859e-11ee-9b78-ff04d64d215f.jpg "2D Structure of [(1R,5R,6R,9R,12S,15R,19S)-15,19-dihydroxy-6-[(1S)-1-[(1R,2S,4R,6R)-2-[(3R)-3-[(2S,10R,13R,14R,17R)-2-hydroxy-4,4,10,13-tetramethyl-3-oxo-2,7,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1,7,7-trimethyl-3,8-dioxabicyclo[4.2.1]nonan-4-yl]ethyl]-5,14,14-trimethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadec-2(10)-en-12-yl] hydrogen sulfate")
| 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 | 97.24% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.84% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.36% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.32% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.95% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.71% | 90.17% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 92.49% | 94.66% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.27% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.12% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.98% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.64% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 91.33% | 85.31% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 90.82% | 92.88% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.41% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.51% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.21% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.61% | 96.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.80% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.48% | 90.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.00% | 97.14% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 84.82% | 99.17% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 84.34% | 93.89% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 83.55% | 94.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.11% | 95.93% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.05% | 93.04% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.47% | 91.07% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.39% | 97.28% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.36% | 97.36% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 80.43% | 96.25% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.36% | 80.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.23% | 94.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.04% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101042753 |
| LOTUS | LTS0133592 |
| wikiData | Q105380049 |