[3-Hydroxy-15-[5-(1-hydroxy-2-methylprop-2-enyl)-2-methoxyoxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbutanoate
Internal ID | 3a5ce703-8fe2-487a-9a29-0a7aefb09b31 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
IUPAC Name | [3-hydroxy-15-[5-(1-hydroxy-2-methylprop-2-enyl)-2-methoxyoxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbutanoate |
SMILES (Canonical) | CC(C)CC(=O)OC1CCC2(C3CCC45CC4(C3(C(CC2C1(C)C)O)C)CCC5C6CC(OC6OC)C(C(=C)C)O)C |
SMILES (Isomeric) | CC(C)CC(=O)OC1CCC2(C3CCC45CC4(C3(C(CC2C1(C)C)O)C)CCC5C6CC(OC6OC)C(C(=C)C)O)C |
InChI | InChI=1S/C36H58O6/c1-20(2)16-29(38)42-28-12-13-33(7)25-11-14-35-19-36(35,34(25,8)27(37)18-26(33)32(28,5)6)15-10-23(35)22-17-24(30(39)21(3)4)41-31(22)40-9/h20,22-28,30-31,37,39H,3,10-19H2,1-2,4-9H3 |
InChI Key | QKYRXJPOAYLBSX-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C36H58O6 |
Molecular Weight | 586.80 g/mol |
Exact Mass | 586.42333957 g/mol |
Topological Polar Surface Area (TPSA) | 85.20 Ų |
XlogP | 7.90 |
There are no found synonyms. |
![2D Structure of [3-Hydroxy-15-[5-(1-hydroxy-2-methylprop-2-enyl)-2-methoxyoxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbutanoate 2D Structure of [3-Hydroxy-15-[5-(1-hydroxy-2-methylprop-2-enyl)-2-methoxyoxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/74b29d80-857a-11ee-af89-e77384f95a05.jpg)
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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.90% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.82% | 91.11% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.52% | 96.38% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.49% | 97.25% |
CHEMBL237 | P41145 | Kappa opioid receptor | 95.22% | 98.10% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.95% | 94.45% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.80% | 85.14% |
CHEMBL204 | P00734 | Thrombin | 93.00% | 96.01% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.90% | 96.95% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.88% | 96.47% |
CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 91.82% | 95.71% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.22% | 97.09% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.40% | 91.19% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 90.00% | 98.75% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.90% | 100.00% |
CHEMBL299 | P17252 | Protein kinase C alpha | 89.81% | 98.03% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.96% | 92.62% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.85% | 89.50% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.44% | 89.05% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.68% | 89.00% |
CHEMBL233 | P35372 | Mu opioid receptor | 87.37% | 97.93% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.00% | 97.21% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.94% | 95.89% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.99% | 97.14% |
CHEMBL2581 | P07339 | Cathepsin D | 85.22% | 98.95% |
CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 85.08% | 82.50% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.29% | 94.33% |
CHEMBL1871 | P10275 | Androgen Receptor | 83.23% | 96.43% |
CHEMBL5028 | O14672 | ADAM10 | 82.70% | 97.50% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.30% | 100.00% |
CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 81.96% | 95.36% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 81.95% | 97.79% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.31% | 91.07% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.27% | 99.17% |
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.
Toona sinensis |
PubChem | 73039482 |
LOTUS | LTS0112708 |
wikiData | Q105223417 |