[(3R,5R,8R,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Internal ID | b5670957-00b7-49f1-bc48-d91077d59b64 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | [(3R,5R,8R,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
SMILES (Canonical) | CC(CCC(C)C(=C)C)C1CCC2(C1(CCC3C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C |
SMILES (Isomeric) | C[C@H](CC[C@H](C)C(=C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)C)C)C)C |
InChI | InChI=1S/C33H56O2/c1-21(2)22(3)11-12-23(4)25-15-19-33(10)27-13-14-28-30(6,7)29(35-24(5)34)17-18-31(28,8)26(27)16-20-32(25,33)9/h22-23,25-29H,1,11-20H2,2-10H3/t22-,23+,25+,26-,27+,28-,29+,31+,32+,33-/m0/s1 |
InChI Key | UHALFUGJNOPRFD-UYHKNJAOSA-N |
Popularity | 0 references in papers |
Molecular Formula | C33H56O2 |
Molecular Weight | 484.80 g/mol |
Exact Mass | 484.42803102 g/mol |
Topological Polar Surface Area (TPSA) | 26.30 Ų |
XlogP | 11.40 |
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 |
---|---|---|---|---|
CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.61% | 83.82% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.48% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.84% | 94.45% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.65% | 97.25% |
CHEMBL233 | P35372 | Mu opioid receptor | 92.05% | 97.93% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.22% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 91.21% | 98.95% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.66% | 82.69% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.78% | 91.19% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.74% | 95.89% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.18% | 97.09% |
CHEMBL202 | P00374 | Dihydrofolate reductase | 86.72% | 89.92% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.05% | 96.61% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 84.92% | 97.79% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.76% | 89.50% |
CHEMBL236 | P41143 | Delta opioid receptor | 83.77% | 99.35% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.82% | 100.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.59% | 95.89% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.40% | 100.00% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.25% | 93.04% |
CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 82.18% | 99.17% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.94% | 100.00% |
CHEMBL237 | P41145 | Kappa opioid receptor | 81.86% | 98.10% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.77% | 93.00% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.49% | 92.62% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.45% | 96.47% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.02% | 94.33% |
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.
Anodendron affine |
Zea mays |
PubChem | 163009564 |
LOTUS | LTS0151248 |
wikiData | Q104937171 |