[(3R,5R,8R,9S,10R,13R,14S,17R)-17-[(E,2R)-5,6-dimethylhept-4-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 | 5e9179bb-1e29-4152-b2cc-8eff7f23804d |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | [(3R,5R,8R,9S,10R,13R,14S,17R)-17-[(E,2R)-5,6-dimethylhept-4-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(C)C(=CCC(C)C1CCC2(C1(CCC3C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)C |
SMILES (Isomeric) | C[C@H](C/C=C(\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/h11,21,23,25-29H,12-20H2,1-10H3/b22-11+/t23-,25-,26+,27-,28+,29-,31-,32-,33+/m1/s1 |
InChI Key | BZJLCFCBZHWWMT-SSBNEKKNSA-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 | 10.90 |
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 | 98.30% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.63% | 94.45% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.93% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.71% | 97.25% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.50% | 83.82% |
CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 89.25% | 97.47% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.77% | 91.19% |
CHEMBL2581 | P07339 | Cathepsin D | 87.66% | 98.95% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.17% | 98.75% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.39% | 93.00% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.29% | 92.62% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.23% | 95.89% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.71% | 95.89% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.63% | 100.00% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.50% | 82.69% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.34% | 97.09% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.04% | 89.50% |
CHEMBL202 | P00374 | Dihydrofolate reductase | 83.36% | 89.92% |
CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 82.70% | 94.05% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.39% | 90.17% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.39% | 95.50% |
CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 81.29% | 96.09% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.19% | 94.33% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.16% | 100.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.09% | 95.56% |
PubChem | 163194983 |
LOTUS | LTS0180903 |
wikiData | Q104950494 |