methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1-oxo-4,5,6,6a,7,8,8a,10,11,12,13,14-dodecahydro-3H-picene-4a-carboxylate
| Internal ID | b0708b97-16c5-461f-bad1-33ec51cca644 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1-oxo-4,5,6,6a,7,8,8a,10,11,12,13,14-dodecahydro-3H-picene-4a-carboxylate |
| SMILES (Canonical) | CC(=O)OC1CCC2(C3CCC4=C5C(=O)C(CCC5(CCC4(C3(CCC2C1(C)C)C)C)C(=O)OC)(C)C)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1CC[C@@]2([C@H]3CCC4=C5C(=O)C(CC[C@]5(CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)C(=O)OC)(C)C)C |
| InChI | InChI=1S/C33H50O5/c1-20(34)38-24-13-14-30(6)22(29(24,4)5)12-15-32(8)23(30)11-10-21-25-26(35)28(2,3)16-18-33(25,27(36)37-9)19-17-31(21,32)7/h22-24H,10-19H2,1-9H3/t22-,23+,24-,30-,31+,32+,33+/m0/s1 |
| InChI Key | GCRXQWHNYFZSCQ-GTFZWYKXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H50O5 |
| Molecular Weight | 526.70 g/mol |
| Exact Mass | 526.36582469 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 7.30 |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.85% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.63% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.20% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.99% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.11% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.03% | 91.19% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.07% | 93.03% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.88% | 92.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.83% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.22% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.42% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 81.95% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.89% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.88% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.50% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.20% | 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.
| Gardenia latifolia |
| PubChem | 162936669 |
| LOTUS | LTS0128180 |
| wikiData | Q105006431 |