[(1S,2S,7R,8R)-7-hydroxy-1,5-dimethyl-8-[2-[(1R,2R,3R,7R,10S,11R,13S,14R)-1-methyl-14-propan-2-yl-12-azapentacyclo[8.6.0.02,13.03,7.07,11]hexadecan-2-yl]ethyl]-6-oxabicyclo[3.2.1]octan-2-yl] acetate
Internal ID | fd3c4ee1-057d-46bd-affb-fc2c6e9e7ca7 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | [(1S,2S,7R,8R)-7-hydroxy-1,5-dimethyl-8-[2-[(1R,2R,3R,7R,10S,11R,13S,14R)-1-methyl-14-propan-2-yl-12-azapentacyclo[8.6.0.02,13.03,7.07,11]hexadecan-2-yl]ethyl]-6-oxabicyclo[3.2.1]octan-2-yl] acetate |
SMILES (Canonical) | CC(C)C1CCC2(C3CCC45C3NC1C2(C4CCC5)CCC6C7(CCC(C6(C(O7)O)C)OC(=O)C)C)C |
SMILES (Isomeric) | CC(C)[C@H]1CC[C@@]2([C@@H]3CC[C@@]45[C@@H]3N[C@@H]1[C@@]2([C@@H]4CCC5)CC[C@@H]6[C@]7([C@H](CCC6(O[C@H]7O)C)OC(=O)C)C)C |
InChI | InChI=1S/C32H51NO4/c1-18(2)20-9-14-28(4)21-10-16-31-13-7-8-23(31)32(28,25(20)33-26(21)31)17-11-22-29(5)15-12-24(36-19(3)34)30(22,6)27(35)37-29/h18,20-27,33,35H,7-17H2,1-6H3/t20-,21-,22+,23-,24+,25+,26-,27-,28-,29?,30+,31-,32+/m1/s1 |
InChI Key | VQBLZPKBXFEWGF-GKJZXWAMSA-N |
Popularity | 0 references in papers |
Molecular Formula | C32H51NO4 |
Molecular Weight | 513.80 g/mol |
Exact Mass | 513.38180911 g/mol |
Topological Polar Surface Area (TPSA) | 67.80 Ų |
XlogP | 6.30 |
There are no found synonyms. |
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 | 98.71% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.91% | 94.45% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.75% | 97.25% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.92% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 93.40% | 98.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.76% | 97.09% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.52% | 96.95% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.65% | 91.19% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.74% | 100.00% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.87% | 100.00% |
CHEMBL3837 | P07711 | Cathepsin L | 86.25% | 96.61% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.24% | 95.89% |
CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 85.53% | 99.17% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.10% | 95.71% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.94% | 90.17% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.69% | 97.28% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.60% | 92.62% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.57% | 96.61% |
CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.08% | 95.56% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.52% | 95.50% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.47% | 89.05% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.28% | 97.21% |
CHEMBL233 | P35372 | Mu opioid receptor | 83.27% | 97.93% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.99% | 89.00% |
CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.59% | 95.71% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.44% | 96.47% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.19% | 93.04% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.88% | 94.75% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.46% | 95.38% |
CHEMBL4683 | Q12884 | Fibroblast activation protein alpha | 81.26% | 93.07% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.14% | 91.24% |
CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.58% | 94.00% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.12% | 85.14% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 80.11% | 97.79% |
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.
Daphniphyllum pentandrum |
Garcinia mangostana |
Mangifera indica |
PubChem | 163185813 |
LOTUS | LTS0144235 |
wikiData | Q104972316 |