[(1'R,3R,4'S,5R,8R,9R,10R,12R,13R,14R,17R)-12-hydroxy-1'-(2-hydroxypropan-2-yl)-4,4,4',8,10,14-hexamethylspiro[1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-2,7-dioxabicyclo[2.2.1]heptane]-3-yl] acetate
Internal ID | be88da40-497d-4dca-9a5c-b1b9ac12253c |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | [(1'R,3R,4'S,5R,8R,9R,10R,12R,13R,14R,17R)-12-hydroxy-1'-(2-hydroxypropan-2-yl)-4,4,4',8,10,14-hexamethylspiro[1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-2,7-dioxabicyclo[2.2.1]heptane]-3-yl] acetate |
SMILES (Canonical) | CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC(C4C3(CCC45C6(CCC(O6)(O5)C(C)(C)O)C)C)O)C)C |
SMILES (Isomeric) | CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(CC[C@]45[C@@]6(CC[C@@](O6)(O5)C(C)(C)O)C)C)O)C)C |
InChI | InChI=1S/C32H52O6/c1-19(33)36-23-11-12-27(6)21(25(23,2)3)10-13-28(7)22(27)18-20(34)24-29(28,8)14-16-31(24)30(9)15-17-32(37-30,38-31)26(4,5)35/h20-24,34-35H,10-18H2,1-9H3/t20-,21+,22-,23-,24+,27+,28-,29-,30+,31-,32-/m1/s1 |
InChI Key | RXBLJXFGQJJUDL-HPYAPKKGSA-N |
Popularity | 0 references in papers |
Molecular Formula | C32H52O6 |
Molecular Weight | 532.80 g/mol |
Exact Mass | 532.37638937 g/mol |
Topological Polar Surface Area (TPSA) | 85.20 Ų |
XlogP | 5.50 |
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 |
---|---|---|---|---|
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.32% | 97.25% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.09% | 82.69% |
CHEMBL204 | P00734 | Thrombin | 93.85% | 96.01% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.36% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.40% | 91.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.45% | 97.09% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.99% | 93.04% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.81% | 89.05% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.58% | 94.45% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.36% | 91.19% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 85.91% | 100.00% |
CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.38% | 95.71% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.23% | 97.14% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.79% | 95.89% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.41% | 100.00% |
CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.01% | 91.03% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.22% | 89.00% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.99% | 91.07% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.72% | 95.38% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.60% | 99.23% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.51% | 92.94% |
CHEMBL5028 | O14672 | ADAM10 | 82.36% | 97.50% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.21% | 100.00% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.03% | 83.82% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.01% | 97.28% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.84% | 85.14% |
CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.62% | 82.50% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.08% | 89.50% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.65% | 95.50% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.09% | 96.77% |
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.
Cleome africana |
PubChem | 102066546 |
LOTUS | LTS0232889 |
wikiData | Q105246904 |