6,16,18,21-Tetrahydroxy-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 | ca032a55-0385-47fc-a11c-b7ac113cdce9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 6,16,18,21-tetrahydroxy-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H49NO12/c1-15(2)10-23-27-18(5)17(4)12-21-11-16(3)8-9-24(44)29-25-26(31(47)38(21,27)36(50)43-23)33-39-20(7)28(45)32(48)42(52,55-29)41(39,34(25)54-33)40(51)30(46)19(6)22-13-53-14-37(22,39)35(40)49/h11-12,15,18,21,23-27,29,33-34,44-45,51-52H,8-10,13-14H2,1-7H3,(H,43,50) |
| InChI Key | XHMIZGNHPDEJPO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H49NO12 |
| Molecular Weight | 759.80 g/mol |
| Exact Mass | 759.32547600 g/mol |
| Topological Polar Surface Area (TPSA) | 206.00 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of 6,16,18,21-Tetrahydroxy-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/2023/11/3f981f20-85cd-11ee-8392-95ce231f28a4.jpg "2D Structure of 6,16,18,21-Tetrahydroxy-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 | 98.46% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.27% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.00% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.61% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.51% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.93% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.95% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.66% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 90.15% | 96.90% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.73% | 90.71% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.12% | 93.40% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.06% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.72% | 89.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.32% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.99% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.90% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.89% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.76% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.47% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.05% | 96.47% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.36% | 98.75% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.12% | 94.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.97% | 86.33% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.73% | 95.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.39% | 83.10% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.25% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.09% | 90.17% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.01% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.91% | 92.94% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.78% | 89.05% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.76% | 95.71% |
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.
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| There are no matching plants. |
| PubChem | 162814951 |
| LOTUS | LTS0080753 |
| wikiData | Q104200988 |