[30-[3,4-Dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-33-(2-methylbutanoyloxy)-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 | 6cb6c684-99bb-4458-8c7b-ae41eca44310 |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | [30-[3,4-dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-33-(2-methylbutanoyloxy)-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/C55H94O23/c1-11-14-20-23-34-24-21-18-16-15-17-19-22-25-36(57)73-47-44(76-52-42(63)41(62)43(32(9)69-52)74-49(64)27(4)12-2)33(10)70-55(48(47)75-50(65)28(5)13-3)78-46-40(61)38(59)35(26-67-51(66)29(6)30(7)56)72-54(46)77-45-39(60)37(58)31(8)68-53(45)71-34/h27-35,37-48,52-56,58-63H,11-26H2,1-10H3 |
| InChI Key | DMGSPHMUQXHMLD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C55H94O23 |
| Molecular Weight | 1123.30 g/mol |
| Exact Mass | 1122.61858924 g/mol |
| Topological Polar Surface Area (TPSA) | 321.00 Ų |
| XlogP | 5.30 |
| There are no found synonyms. |
![2D Structure of [30-[3,4-Dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-33-(2-methylbutanoyloxy)-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/a9ea2e50-8551-11ee-8e22-b75db4b6e9ec.jpg "2D Structure of [30-[3,4-Dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-33-(2-methylbutanoyloxy)-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.23% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.29% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.66% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 96.08% | 96.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.93% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.60% | 96.38% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.17% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 93.10% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.94% | 92.62% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 90.82% | 95.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.80% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.72% | 99.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.71% | 92.50% |
| CHEMBL4072 | P07858 | Cathepsin B | 89.37% | 93.67% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.24% | 90.71% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.97% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.81% | 89.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.75% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.47% | 91.19% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 88.00% | 83.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.99% | 98.75% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 86.77% | 97.78% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.51% | 95.89% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.25% | 95.71% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.83% | 97.79% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.09% | 96.77% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.70% | 94.73% |
| CHEMBL1968 | P07099 | Epoxide hydrolase 1 | 83.10% | 98.57% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.11% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.77% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.77% | 96.90% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.47% | 90.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.04% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.89% | 86.33% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.88% | 82.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.40% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.26% | 99.23% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 80.12% | 80.33% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.10% | 97.47% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 80.02% | 95.00% |
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 stans |
| PubChem | 85356722 |
| LOTUS | LTS0238761 |
| wikiData | Q104985083 |