(2R,4aS,6aS,6bR,8aR,12aR,14aS,14bS)-4a-formyl-2,9,9,12a,14b-pentamethyl-10-oxo-1,3,4,5,6a,6b,7,8,8a,11,12,13,14,14a-tetradecahydropicene-2-carboxylic acid
| Internal ID | 6c4dae00-e5d2-4abf-831c-6afa1ff8f6f0 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones |
| IUPAC Name | (2R,4aS,6aS,6bR,8aR,12aR,14aS,14bS)-4a-formyl-2,9,9,12a,14b-pentamethyl-10-oxo-1,3,4,5,6a,6b,7,8,8a,11,12,13,14,14a-tetradecahydropicene-2-carboxylic acid |
| SMILES (Canonical) | CC1(C2CCC3C(C2(CCC1=O)C)CCC4C3=CCC5(C4(CC(CC5)(C)C(=O)O)C)C=O)C |
| SMILES (Isomeric) | C[C@]1(CC[C@@]2(CC=C3[C@@H]4CC[C@@H]5[C@@]([C@H]4CC[C@@H]3[C@@]2(C1)C)(CCC(=O)C5(C)C)C)C=O)C(=O)O |
| InChI | InChI=1S/C29H42O4/c1-25(2)22-9-6-18-19-10-13-29(17-30)15-14-26(3,24(32)33)16-28(29,5)21(19)8-7-20(18)27(22,4)12-11-23(25)31/h10,17-18,20-22H,6-9,11-16H2,1-5H3,(H,32,33)/t18-,20-,21-,22-,26+,27+,28-,29-/m0/s1 |
| InChI Key | YPWXJFDRGSSQOS-BHFPYZMUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H42O4 |
| Molecular Weight | 454.60 g/mol |
| Exact Mass | 454.30830982 g/mol |
| Topological Polar Surface Area (TPSA) | 71.40 Ų |
| XlogP | 5.10 |
| 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 | 94.26% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.41% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.32% | 91.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.13% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.44% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.47% | 96.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.62% | 91.19% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.16% | 92.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.72% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.49% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 83.10% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.91% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.05% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.31% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.91% | 97.09% |
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.
| Heptapleurum bodinieri |
| PubChem | 100961215 |
| LOTUS | LTS0180350 |
| wikiData | Q105352037 |