6,10,16,18,21-Pentahydroxy-8,15,24,28,29-pentamethyl-31-(2-methylpropyl)-3,11,19-trioxa-32-azadecacyclo[18.15.1.16,13.02,14.04,36.05,14.05,18.09,13.026,34.030,34]heptatriaconta-8,15,24,27-tetraene-7,17,33,35,37-pentone
| Internal ID | 731df849-2237-44d5-b556-57eba1f8c92d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 6,10,16,18,21-pentahydroxy-8,15,24,28,29-pentamethyl-31-(2-methylpropyl)-3,11,19-trioxa-32-azadecacyclo[18.15.1.16,13.02,14.04,36.05,14.05,18.09,13.026,34.030,34]heptatriaconta-8,15,24,27-tetraene-7,17,33,35,37-pentone |
| SMILES (Canonical) | CC1C2C(NC(=O)C23C(C=C(CCC(C4C5C(C3=O)C6C78C(=C(C(=O)C(C7(C5O6)C9(C(=O)C(=C2C8(C9=O)COC2O)C)O)(O4)O)O)C)O)C)C=C1C)CC(C)C |
| SMILES (Isomeric) | CC1C2C(NC(=O)C23C(C=C(CCC(C4C5C(C3=O)C6C78C(=C(C(=O)C(C7(C5O6)C9(C(=O)C(=C2C8(C9=O)COC2O)C)O)(O4)O)O)C)O)C)C=C1C)CC(C)C |
| InChI | InChI=1S/C42H49NO13/c1-14(2)10-21-25-17(5)16(4)12-20-11-15(3)8-9-22(44)28-23-24(30(47)38(20,25)36(51)43-21)32-39-19(7)27(45)31(48)42(53,56-28)41(39,33(23)55-32)40(52)29(46)18(6)26-34(49)54-13-37(26,39)35(40)50/h11-12,14,17,20-25,28,32-34,44-45,49,52-53H,8-10,13H2,1-7H3,(H,43,51) |
| InChI Key | PZUWOYSYVPNUJW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H49NO13 |
| Molecular Weight | 775.80 g/mol |
| Exact Mass | 775.32039062 g/mol |
| Topological Polar Surface Area (TPSA) | 226.00 Ų |
| XlogP | -0.70 |
| There are no found synonyms. |
![2D Structure of 6,10,16,18,21-Pentahydroxy-8,15,24,28,29-pentamethyl-31-(2-methylpropyl)-3,11,19-trioxa-32-azadecacyclo[18.15.1.16,13.02,14.04,36.05,14.05,18.09,13.026,34.030,34]heptatriaconta-8,15,24,27-tetraene-7,17,33,35,37-pentone](https://plantaedb.com/storage/docs/compounds/2023/11/f99f1b00-8729-11ee-b9dc-134b2a523a4f.jpg "2D Structure of 6,10,16,18,21-Pentahydroxy-8,15,24,28,29-pentamethyl-31-(2-methylpropyl)-3,11,19-trioxa-32-azadecacyclo[18.15.1.16,13.02,14.04,36.05,14.05,18.09,13.026,34.030,34]heptatriaconta-8,15,24,27-tetraene-7,17,33,35,37-pentone")
| 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 | 98.11% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.61% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.29% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.87% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.16% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.30% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.80% | 97.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.32% | 89.63% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.30% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.63% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.16% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.52% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.44% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.35% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.27% | 99.23% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 89.11% | 96.90% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.34% | 92.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.26% | 97.25% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.23% | 95.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.93% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.69% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.00% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.17% | 86.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.86% | 94.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.76% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.30% | 94.73% |
| CHEMBL4072 | P07858 | Cathepsin B | 81.06% | 93.67% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.19% | 97.28% |
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.
| There are no matching plants. |
| PubChem | 162814955 |
| LOTUS | LTS0127813 |
| wikiData | Q104195615 |