[33-Butanoyloxy-30-[3,4-dihydroxy-6-methyl-5-(2-methylbut-2-enoyloxy)oxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-6-yl]methyl 3-hydroxy-2-methylbutanoate
| Internal ID | 05a9de3b-df5e-4f2d-984b-bb13494fbc06 |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | [33-butanoyloxy-30-[3,4-dihydroxy-6-methyl-5-(2-methylbut-2-enoyloxy)oxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-6-yl]methyl 3-hydroxy-2-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C54H90O23/c1-10-13-19-23-33-24-20-17-15-14-16-18-21-25-36(57)72-47-44(75-51-42(63)41(62)43(31(8)68-51)74-49(64)27(4)12-3)32(9)69-54(48(47)73-35(56)22-11-2)77-46-40(61)38(59)34(26-66-50(65)28(5)29(6)55)71-53(46)76-45-39(60)37(58)30(7)67-52(45)70-33/h12,28-34,37-48,51-55,58-63H,10-11,13-26H2,1-9H3 |
| InChI Key | LHLFKXPQOIJCPM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C54H90O23 |
| Molecular Weight | 1107.30 g/mol |
| Exact Mass | 1106.58728911 g/mol |
| Topological Polar Surface Area (TPSA) | 321.00 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of [33-Butanoyloxy-30-[3,4-dihydroxy-6-methyl-5-(2-methylbut-2-enoyloxy)oxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-6-yl]methyl 3-hydroxy-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/2f169d60-84bc-11ee-8251-c7c36896905a.jpg "2D Structure of [33-Butanoyloxy-30-[3,4-dihydroxy-6-methyl-5-(2-methylbut-2-enoyloxy)oxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-6-yl]methyl 3-hydroxy-2-methylbutanoate")
| 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 | 99.00% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.97% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.75% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.36% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.32% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.59% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.16% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 94.03% | 92.62% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.46% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 93.02% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 92.37% | 92.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.97% | 96.38% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 91.89% | 83.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 91.35% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.89% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.88% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 90.03% | 94.33% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 89.05% | 97.78% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.82% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.62% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.62% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.79% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.74% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.36% | 93.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 87.35% | 82.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.32% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.34% | 96.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.94% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.51% | 95.56% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 85.27% | 95.64% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 85.22% | 97.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.18% | 90.71% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 84.24% | 96.37% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.77% | 97.79% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.75% | 90.08% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.13% | 97.36% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.78% | 95.71% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.78% | 96.90% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.24% | 92.88% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.80% | 86.33% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 81.50% | 96.25% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.55% | 89.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.39% | 97.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.08% | 95.50% |
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.
| Ipomoea orizabensis |
| PubChem | 162876769 |
| LOTUS | LTS0048722 |
| wikiData | Q105151832 |