[(2S)-2-[(1S,11S)-4,5-diacetyloxy-1-hydroxy-12,12-dimethyl-6-tricyclo[9.4.0.03,8]pentadeca-3,5,7-trienyl]propyl] acetate
| Internal ID | a2766cd1-2383-4ea2-99c4-1e1be3456ca2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(2S)-2-[(1S,11S)-4,5-diacetyloxy-1-hydroxy-12,12-dimethyl-6-tricyclo[9.4.0.03,8]pentadeca-3,5,7-trienyl]propyl] acetate |
| SMILES (Canonical) | CC(COC(=O)C)C1=C(C(=C2CC3(CCCC(C3CCC2=C1)(C)C)O)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | C[C@H](COC(=O)C)C1=C(C(=C2C[C@]3(CCCC([C@@H]3CCC2=C1)(C)C)O)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C26H36O7/c1-15(14-31-16(2)27)20-12-19-8-9-22-25(5,6)10-7-11-26(22,30)13-21(19)24(33-18(4)29)23(20)32-17(3)28/h12,15,22,30H,7-11,13-14H2,1-6H3/t15-,22+,26+/m1/s1 |
| InChI Key | JATPQGUSPSEPTC-BUTVSGKSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H36O7 |
| Molecular Weight | 460.60 g/mol |
| Exact Mass | 460.24610348 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.25 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(2S)-2-[(1S,11S)-4,5-diacetyloxy-1-hydroxy-12,12-dimethyl-6-tricyclo[9.4.0.03,8]pentadeca-3,5,7-trienyl]propyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4f0f7620-8142-11ee-b5b1-a98d874726f4.jpg "2D Structure of [(2S)-2-[(1S,11S)-4,5-diacetyloxy-1-hydroxy-12,12-dimethyl-6-tricyclo[9.4.0.03,8]pentadeca-3,5,7-trienyl]propyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | - | 0.5456 | 54.56% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.9111 | 91.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8935 | 89.35% |
| OATP1B3 inhibitior | + | 0.8309 | 83.09% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7614 | 76.14% |
| BSEP inhibitior | + | 0.9761 | 97.61% |
| P-glycoprotein inhibitior | + | 0.6003 | 60.03% |
| P-glycoprotein substrate | - | 0.6348 | 63.48% |
| CYP3A4 substrate | + | 0.6483 | 64.83% |
| CYP2C9 substrate | - | 0.8058 | 80.58% |
| CYP2D6 substrate | - | 0.8331 | 83.31% |
| CYP3A4 inhibition | - | 0.6414 | 64.14% |
| CYP2C9 inhibition | - | 0.5818 | 58.18% |
| CYP2C19 inhibition | - | 0.7267 | 72.67% |
| CYP2D6 inhibition | - | 0.9593 | 95.93% |
| CYP1A2 inhibition | + | 0.5318 | 53.18% |
| CYP2C8 inhibition | + | 0.4811 | 48.11% |
| CYP inhibitory promiscuity | - | 0.9261 | 92.61% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6758 | 67.58% |
| Eye corrosion | - | 0.9939 | 99.39% |
| Eye irritation | - | 0.8715 | 87.15% |
| Skin irritation | - | 0.6914 | 69.14% |
| Skin corrosion | - | 0.9668 | 96.68% |
| Ames mutagenesis | - | 0.7070 | 70.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6036 | 60.36% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6798 | 67.98% |
| skin sensitisation | - | 0.8962 | 89.62% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8943 | 89.43% |
| Acute Oral Toxicity (c) | III | 0.6219 | 62.19% |
| Estrogen receptor binding | + | 0.8033 | 80.33% |
| Androgen receptor binding | + | 0.6902 | 69.02% |
| Thyroid receptor binding | + | 0.5553 | 55.53% |
| Glucocorticoid receptor binding | + | 0.8349 | 83.49% |
| Aromatase binding | + | 0.5735 | 57.35% |
| PPAR gamma | + | 0.7457 | 74.57% |
| Honey bee toxicity | - | 0.8063 | 80.63% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.39% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.41% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.36% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.00% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.98% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.14% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.95% | 95.89% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.48% | 95.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.24% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.09% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.90% | 82.69% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.21% | 95.71% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.72% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.43% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.42% | 86.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.64% | 89.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.60% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.52% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.01% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162995275 |
| LOTUS | LTS0161065 |
| wikiData | Q105124040 |