(32R,33R,34S)-35-O-phenylacetyl bacteriohopanetetrol
| Internal ID | 25d3feb5-539a-4f5b-a418-2a21605a62e4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Hopanoids > Bacteriohopanoids |
| IUPAC Name | [(2S,3R,4R,7R)-7-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-trihydroxyoctyl] 2-phenylacetate |
| SMILES (Canonical) | CC(CCC(C(C(COC(=O)CC1=CC=CC=C1)O)O)O)C2CCC3(C2CCC4(C3CCC5C4(CCC6C5(CCCC6(C)C)C)C)C)C |
| SMILES (Isomeric) | C[C@H](CC[C@H]([C@H]([C@H](COC(=O)CC1=CC=CC=C1)O)O)O)[C@H]2CC[C@]3([C@H]2CC[C@@]4([C@@H]3CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CCCC6(C)C)C)C)C)C |
| InChI | InChI=1S/C43H68O5/c1-28(14-15-32(44)38(47)33(45)27-48-37(46)26-29-12-9-8-10-13-29)30-18-23-40(4)31(30)19-24-42(6)35(40)16-17-36-41(5)22-11-21-39(2,3)34(41)20-25-43(36,42)7/h8-10,12-13,28,30-36,38,44-45,47H,11,14-27H2,1-7H3/t28-,30-,31+,32-,33+,34+,35-,36-,38-,40+,41+,42-,43-/m1/s1 |
| InChI Key | SKTGBAZAHKIYNS-VZLDPIEXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C43H68O5 |
| Molecular Weight | 665.00 g/mol |
| Exact Mass | 664.50667527 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 11.30 |
| 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 | 98.71% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.57% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.98% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 94.88% | 94.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 94.54% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.20% | 95.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.45% | 94.08% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.39% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.53% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.28% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.46% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.98% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.14% | 94.45% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.12% | 85.31% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.76% | 91.11% |
| CHEMBL5028 | O14672 | ADAM10 | 85.72% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.65% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.42% | 92.62% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.14% | 93.00% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 82.68% | 92.67% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.91% | 94.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.47% | 93.03% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.10% | 95.00% |
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.
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| There are no matching plants. |
| PubChem | 139585240 |
| LOTUS | LTS0099814 |
| wikiData | Q77386602 |