[(6R,7S,10E,14E,18R)-6,18-dihydroxy-18-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,10,15-tetramethyloctadeca-2,10,14-trien-7-yl] acetate
Internal ID | 15bcbe4e-53d3-4b83-ab1b-a724431917bd |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | [(6R,7S,10E,14E,18R)-6,18-dihydroxy-18-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,10,15-tetramethyloctadeca-2,10,14-trien-7-yl] acetate |
SMILES (Canonical) | CC(=CCCC(C)(C(CCC(=CCCC=C(C)CCC(C1(CCC(O1)C(C)(C)O)C)O)C)OC(=O)C)O)C |
SMILES (Isomeric) | CC(=CCC[C@](C)([C@H](CC/C(=C/CC/C=C(\C)/CC[C@H]([C@@]1(CC[C@@H](O1)C(C)(C)O)C)O)/C)OC(=O)C)O)C |
InChI | InChI=1S/C32H56O6/c1-23(2)13-12-21-31(8,36)29(37-26(5)33)19-17-25(4)15-11-10-14-24(3)16-18-27(34)32(9)22-20-28(38-32)30(6,7)35/h13-15,27-29,34-36H,10-12,16-22H2,1-9H3/b24-14+,25-15+/t27-,28-,29+,31-,32+/m1/s1 |
InChI Key | UXJCAWNWJBFSIV-ONQNVGNESA-N |
Popularity | 0 references in papers |
Molecular Formula | C32H56O6 |
Molecular Weight | 536.80 g/mol |
Exact Mass | 536.40768950 g/mol |
Topological Polar Surface Area (TPSA) | 96.20 Ų |
XlogP | 6.50 |
There are no found synonyms. |
![2D Structure of [(6R,7S,10E,14E,18R)-6,18-dihydroxy-18-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,10,15-tetramethyloctadeca-2,10,14-trien-7-yl] acetate 2D Structure of [(6R,7S,10E,14E,18R)-6,18-dihydroxy-18-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,10,15-tetramethyloctadeca-2,10,14-trien-7-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/850df120-8756-11ee-a51f-77db19fe945f.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 |
---|---|---|---|---|
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.39% | 97.25% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.68% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.21% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.61% | 96.09% |
CHEMBL2581 | P07339 | Cathepsin D | 91.79% | 98.95% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.12% | 96.77% |
CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 90.63% | 95.69% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.40% | 97.09% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.29% | 93.56% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.39% | 100.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.19% | 91.19% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.55% | 92.62% |
CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 86.23% | 92.78% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.98% | 96.61% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.63% | 95.50% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.57% | 99.17% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.34% | 89.05% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.42% | 95.71% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.03% | 85.14% |
CHEMBL3401 | O75469 | Pregnane X receptor | 83.97% | 94.73% |
CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.66% | 82.50% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.15% | 92.88% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.46% | 100.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.29% | 89.00% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.25% | 91.07% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.94% | 100.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.81% | 95.89% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.71% | 100.00% |
CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.48% | 97.50% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.44% | 93.04% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.38% | 89.34% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.03% | 96.90% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.82% | 97.14% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.80% | 89.50% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.49% | 95.89% |
CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.42% | 97.47% |
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.
Simaba orinocensis |
PubChem | 162881635 |
LOTUS | LTS0142463 |
wikiData | Q105280850 |