(4aR,6aR,6bS,8aS,11S,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one
| Internal ID | afddefa3-ae98-4d91-b11a-3e0760ffac91 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (4aR,6aR,6bS,8aS,11S,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one |
| SMILES (Canonical) | CC1(C2CCC3(C(C2(CCC1=O)C)CC=C4C3(CCC5(C4CC(CC5)(C)CO)C)C)C)C |
| SMILES (Isomeric) | C[C@]12CC[C@](C[C@H]1C3=CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)(C)CO |
| InChI | InChI=1S/C30H48O2/c1-25(2)22-10-13-30(7)23(28(22,5)12-11-24(25)32)9-8-20-21-18-26(3,19-31)14-15-27(21,4)16-17-29(20,30)6/h8,21-23,31H,9-19H2,1-7H3/t21-,22-,23+,26-,27+,28-,29+,30+/m0/s1 |
| InChI Key | LZJSBKQYABASHG-UIGQNCBCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H48O2 |
| Molecular Weight | 440.70 g/mol |
| Exact Mass | 440.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 7.20 |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.36% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.45% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.35% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.48% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.44% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.56% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.04% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.46% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.25% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.48% | 92.94% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.25% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.17% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.11% | 94.75% |
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.
| Celastrus kusanoi |
| PubChem | 156010093 |
| LOTUS | LTS0162993 |
| wikiData | Q105159917 |