[(1S,2R,3R,5R,7S,10S,11R,14R,15S)-15-[(2R,3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbutanoate
Internal ID | fe94a1e5-581b-422d-89e3-656a70edb8dd |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
IUPAC Name | [(1S,2R,3R,5R,7S,10S,11R,14R,15S)-15-[(2R,3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyoxolan-3-yl]-3-hydroxy-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(OC6O)C7C(O7)(C)C)C |
SMILES (Isomeric) | CC(C)CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]45C[C@@]4([C@@]3([C@@H](C[C@H]2C1(C)C)O)C)CC[C@H]5[C@@H]6C[C@@H](O[C@H]6O)[C@H]7C(O7)(C)C)C |
InChI | InChI=1S/C35H56O6/c1-19(2)15-27(37)40-26-11-12-32(7)23-10-13-34-18-35(34,33(23,8)25(36)17-24(32)30(26,3)4)14-9-21(34)20-16-22(39-29(20)38)28-31(5,6)41-28/h19-26,28-29,36,38H,9-18H2,1-8H3/t20-,21-,22+,23+,24-,25+,26-,28-,29+,32+,33-,34+,35+/m0/s1 |
InChI Key | LEZNRZJCVJRZHO-ASJQIXIDSA-N |
Popularity | 0 references in papers |
Molecular Formula | C35H56O6 |
Molecular Weight | 572.80 g/mol |
Exact Mass | 572.40768950 g/mol |
Topological Polar Surface Area (TPSA) | 88.50 Ų |
XlogP | 7.10 |
There are no found synonyms. |
![2D Structure of [(1S,2R,3R,5R,7S,10S,11R,14R,15S)-15-[(2R,3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbutanoate 2D Structure of [(1S,2R,3R,5R,7S,10S,11R,14R,15S)-15-[(2R,3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyoxolan-3-yl]-3-hydroxy-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/c8cca520-85d7-11ee-9571-edc42c88686b.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 | 98.03% | 96.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.50% | 97.25% |
CHEMBL204 | P00734 | Thrombin | 93.50% | 96.01% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.36% | 91.11% |
CHEMBL299 | P17252 | Protein kinase C alpha | 92.30% | 98.03% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.21% | 97.09% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.07% | 96.38% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.02% | 94.45% |
CHEMBL237 | P41145 | Kappa opioid receptor | 90.97% | 98.10% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.55% | 90.17% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.32% | 96.47% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.76% | 96.95% |
CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 88.73% | 82.50% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.37% | 98.75% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.94% | 92.62% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 86.55% | 95.93% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.21% | 91.19% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.14% | 100.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.70% | 89.00% |
CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 83.61% | 97.47% |
CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.52% | 95.71% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.38% | 89.50% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.23% | 96.21% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 82.17% | 97.79% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.96% | 97.21% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.87% | 95.50% |
CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 81.84% | 95.36% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.44% | 92.50% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.41% | 95.56% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.32% | 99.15% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.02% | 97.14% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.94% | 100.00% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.81% | 89.05% |
CHEMBL5028 | O14672 | ADAM10 | 80.46% | 97.50% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.30% | 94.33% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.22% | 97.28% |
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.
Luvunga sarmentosa |
PubChem | 21629638 |
LOTUS | LTS0046027 |
wikiData | Q105150902 |