2-(2-acetyloxy-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl)prop-1-enyl acetate
| Internal ID | 5c414fcb-b792-4aec-b0f2-b064ecb40eaa |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | 2-(2-acetyloxy-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl)prop-1-enyl acetate |
| SMILES (Canonical) | CC1CCCC2=CCC(C(C12C)C(=COC(=O)C)C)OC(=O)C |
| SMILES (Isomeric) | CC1CCCC2=CCC(C(C12C)C(=COC(=O)C)C)OC(=O)C |
| InChI | InChI=1S/C19H28O4/c1-12(11-22-14(3)20)18-17(23-15(4)21)10-9-16-8-6-7-13(2)19(16,18)5/h9,11,13,17-18H,6-8,10H2,1-5H3 |
| InChI Key | JOLPOPTXXUNHQE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H28O4 |
| Molecular Weight | 320.40 g/mol |
| Exact Mass | 320.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.16 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | + | 0.8517 | 85.17% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8248 | 82.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9072 | 90.72% |
| OATP1B3 inhibitior | + | 0.9260 | 92.60% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6322 | 63.22% |
| P-glycoprotein inhibitior | - | 0.5872 | 58.72% |
| P-glycoprotein substrate | - | 0.8390 | 83.90% |
| CYP3A4 substrate | + | 0.6212 | 62.12% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8589 | 85.89% |
| CYP3A4 inhibition | - | 0.7259 | 72.59% |
| CYP2C9 inhibition | - | 0.8686 | 86.86% |
| CYP2C19 inhibition | - | 0.8863 | 88.63% |
| CYP2D6 inhibition | - | 0.9557 | 95.57% |
| CYP1A2 inhibition | - | 0.8663 | 86.63% |
| CYP2C8 inhibition | - | 0.6191 | 61.91% |
| CYP inhibitory promiscuity | - | 0.9121 | 91.21% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9443 | 94.43% |
| Carcinogenicity (trinary) | Non-required | 0.5918 | 59.18% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9416 | 94.16% |
| Skin irritation | + | 0.5731 | 57.31% |
| Skin corrosion | - | 0.9734 | 97.34% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8419 | 84.19% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.6560 | 65.60% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.4785 | 47.85% |
| Acute Oral Toxicity (c) | III | 0.8565 | 85.65% |
| Estrogen receptor binding | + | 0.5478 | 54.78% |
| Androgen receptor binding | - | 0.4948 | 49.48% |
| Thyroid receptor binding | + | 0.5382 | 53.82% |
| Glucocorticoid receptor binding | + | 0.6938 | 69.38% |
| Aromatase binding | - | 0.6682 | 66.82% |
| PPAR gamma | + | 0.5650 | 56.50% |
| Honey bee toxicity | - | 0.7925 | 79.25% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6155 | 61.55% |
| 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 | 96.34% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.60% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.44% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.09% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.83% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.34% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.34% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.18% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.81% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 80.32% | 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 | 75090794 |
| LOTUS | LTS0091082 |
| wikiData | Q105132412 |