[(1R,3R)-3-acetyloxy-4-methyl-1-[(1S,4S,6S,10R)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-14-yl]pent-4-enyl] acetate
| Internal ID | 052785d9-8372-4c01-a916-092f1e726f75 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | [(1R,3R)-3-acetyloxy-4-methyl-1-[(1S,4S,6S,10R)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-14-yl]pent-4-enyl] acetate |
| SMILES (Canonical) | CC(=C)C(CC(C1=COCC2C1CCC3(C(O3)CCC2=C)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC(=C)[C@@H](C[C@H](C1=COC[C@@H]2[C@@H]1CC[C@]3([C@@H](O3)CCC2=C)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C24H34O6/c1-14(2)21(28-16(4)25)11-22(29-17(5)26)20-13-27-12-19-15(3)7-8-23-24(6,30-23)10-9-18(19)20/h13,18-19,21-23H,1,3,7-12H2,2,4-6H3/t18-,19-,21+,22+,23-,24-/m0/s1 |
| InChI Key | KRKPZHRACHBZDS-VNJSKBGOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H34O6 |
| Molecular Weight | 418.50 g/mol |
| Exact Mass | 418.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 74.40 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 4.25 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(1R,3R)-3-acetyloxy-4-methyl-1-[(1S,4S,6S,10R)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-14-yl]pent-4-enyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/e24dee20-85b6-11ee-a433-a702711644ef.jpg "2D Structure of [(1R,3R)-3-acetyloxy-4-methyl-1-[(1S,4S,6S,10R)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-14-yl]pent-4-enyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9660 | 96.60% |
| Caco-2 | - | 0.6538 | 65.38% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7402 | 74.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8853 | 88.53% |
| OATP1B3 inhibitior | + | 0.9327 | 93.27% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9490 | 94.90% |
| P-glycoprotein inhibitior | + | 0.6529 | 65.29% |
| P-glycoprotein substrate | - | 0.5428 | 54.28% |
| CYP3A4 substrate | + | 0.6691 | 66.91% |
| CYP2C9 substrate | - | 0.7904 | 79.04% |
| CYP2D6 substrate | - | 0.8545 | 85.45% |
| CYP3A4 inhibition | - | 0.6289 | 62.89% |
| CYP2C9 inhibition | - | 0.7156 | 71.56% |
| CYP2C19 inhibition | - | 0.7646 | 76.46% |
| CYP2D6 inhibition | - | 0.9272 | 92.72% |
| CYP1A2 inhibition | - | 0.5363 | 53.63% |
| CYP2C8 inhibition | + | 0.5639 | 56.39% |
| CYP inhibitory promiscuity | - | 0.7966 | 79.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6523 | 65.23% |
| Eye corrosion | - | 0.9660 | 96.60% |
| Eye irritation | - | 0.8990 | 89.90% |
| Skin irritation | - | 0.6289 | 62.89% |
| Skin corrosion | - | 0.9461 | 94.61% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4767 | 47.67% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5450 | 54.50% |
| skin sensitisation | - | 0.6315 | 63.15% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6778 | 67.78% |
| Acute Oral Toxicity (c) | III | 0.6382 | 63.82% |
| Estrogen receptor binding | + | 0.8718 | 87.18% |
| Androgen receptor binding | + | 0.6186 | 61.86% |
| Thyroid receptor binding | + | 0.6530 | 65.30% |
| Glucocorticoid receptor binding | + | 0.8592 | 85.92% |
| Aromatase binding | + | 0.7051 | 70.51% |
| PPAR gamma | + | 0.7467 | 74.67% |
| Honey bee toxicity | - | 0.7403 | 74.03% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9845 | 98.45% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.81% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.26% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.92% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.74% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.77% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.51% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.11% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.42% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.85% | 86.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.24% | 97.28% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.88% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.10% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.64% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.55% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.46% | 95.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.40% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 80.33% | 97.50% |
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 | 163104772 |
| LOTUS | LTS0157131 |
| wikiData | Q105145092 |