[15-[5-(1,3-Dihydroxy-2-methoxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbut-2-enoate
Internal ID | 41c5ac26-1344-4f41-a991-8b9f97c0fd0a |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
IUPAC Name | [15-[5-(1,3-dihydroxy-2-methoxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbut-2-enoate |
SMILES (Canonical) | CC(=CC(=O)OC1CCC2(C3CCC45CC4(C3(C(CC2C1(C)C)O)C)CCC5C6CC(OC6OC)C(C(C)(CO)OC)O)C)C |
SMILES (Isomeric) | CC(=CC(=O)OC1CCC2(C3CCC45CC4(C3(C(CC2C1(C)C)O)C)CCC5C6CC(OC6OC)C(C(C)(CO)OC)O)C)C |
InChI | InChI=1S/C37H60O8/c1-21(2)16-29(40)45-28-12-13-33(5)25-11-14-36-19-37(36,35(25,7)27(39)18-26(33)32(28,3)4)15-10-23(36)22-17-24(44-31(22)42-8)30(41)34(6,20-38)43-9/h16,22-28,30-31,38-39,41H,10-15,17-20H2,1-9H3 |
InChI Key | CPTHHUMNHVBJMW-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C37H60O8 |
Molecular Weight | 632.90 g/mol |
Exact Mass | 632.42881887 g/mol |
Topological Polar Surface Area (TPSA) | 115.00 Ų |
XlogP | 6.30 |
There are no found synonyms. |
![2D Structure of [15-[5-(1,3-Dihydroxy-2-methoxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbut-2-enoate 2D Structure of [15-[5-(1,3-Dihydroxy-2-methoxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/b4afdab0-85fa-11ee-a2e1-b5e0ae47c3a7.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 | 98.26% | 96.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.20% | 97.25% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.49% | 94.45% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.02% | 91.11% |
CHEMBL204 | P00734 | Thrombin | 94.56% | 96.01% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 94.24% | 98.75% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.68% | 85.14% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.33% | 96.95% |
CHEMBL237 | P41145 | Kappa opioid receptor | 92.57% | 98.10% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.33% | 100.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.11% | 89.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.08% | 97.09% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.63% | 91.19% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.25% | 97.14% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.81% | 89.50% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.52% | 91.24% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.41% | 96.38% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.36% | 95.89% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.71% | 100.00% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.52% | 89.05% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.94% | 92.62% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.88% | 93.04% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.55% | 86.33% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.53% | 91.07% |
CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 85.14% | 97.47% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.12% | 100.00% |
CHEMBL5028 | O14672 | ADAM10 | 84.73% | 97.50% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.73% | 99.17% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.44% | 97.28% |
CHEMBL233 | P35372 | Mu opioid receptor | 83.91% | 97.93% |
CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.85% | 95.71% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.81% | 94.33% |
CHEMBL4105786 | P41182 | B-cell lymphoma 6 protein | 83.33% | 92.86% |
CHEMBL2581 | P07339 | Cathepsin D | 83.31% | 98.95% |
CHEMBL5555 | O00767 | Acyl-CoA desaturase | 83.04% | 97.50% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.54% | 97.21% |
CHEMBL299 | P17252 | Protein kinase C alpha | 81.49% | 98.03% |
CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.04% | 91.03% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.65% | 95.56% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.47% | 95.50% |
CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.05% | 93.18% |
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 | 73020100 |
LOTUS | LTS0185252 |
wikiData | Q104967737 |