Isolaurenisol acetate
| Internal ID | e6656478-59c3-4818-be8f-6df4f3744c97 |
| Taxonomy | Benzenoids > Phenol esters |
| IUPAC Name | [2-[(1S,2E,3S)-2-(bromomethylidene)-1,3-dimethylcyclopentyl]-5-methylphenyl] acetate |
| SMILES (Canonical) | CC1CCC(C1=CBr)(C)C2=C(C=C(C=C2)C)OC(=O)C |
| SMILES (Isomeric) | C[C@H]\1CC[C@@](/C1=C/Br)(C)C2=C(C=C(C=C2)C)OC(=O)C |
| InChI | InChI=1S/C17H21BrO2/c1-11-5-6-14(16(9-11)20-13(3)19)17(4)8-7-12(2)15(17)10-18/h5-6,9-10,12H,7-8H2,1-4H3/b15-10+/t12-,17-/m0/s1 |
| InChI Key | VYLWBTALJKKMTN-WPXLOKBTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H21BrO2 |
| Molecular Weight | 337.30 g/mol |
| Exact Mass | 336.07249 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.89 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| Isolaurenisol acetate |
| DTXSID00616105 |
| NSC720797 |
| NSC-720797 |
| 2-[(1S,2E,3S)-2-(Bromomethylidene)-1,3-dimethylcyclopentyl]-5-methylphenyl acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7618 | 76.18% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7449 | 74.49% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8986 | 89.86% |
| OATP1B3 inhibitior | + | 0.9253 | 92.53% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.6456 | 64.56% |
| P-glycoprotein inhibitior | - | 0.8699 | 86.99% |
| P-glycoprotein substrate | - | 0.8240 | 82.40% |
| CYP3A4 substrate | + | 0.5894 | 58.94% |
| CYP2C9 substrate | - | 0.6025 | 60.25% |
| CYP2D6 substrate | - | 0.8510 | 85.10% |
| CYP3A4 inhibition | - | 0.7574 | 75.74% |
| CYP2C9 inhibition | - | 0.6712 | 67.12% |
| CYP2C19 inhibition | + | 0.5998 | 59.98% |
| CYP2D6 inhibition | - | 0.8933 | 89.33% |
| CYP1A2 inhibition | + | 0.6164 | 61.64% |
| CYP2C8 inhibition | + | 0.4884 | 48.84% |
| CYP inhibitory promiscuity | + | 0.5541 | 55.41% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6853 | 68.53% |
| Carcinogenicity (trinary) | Non-required | 0.3911 | 39.11% |
| Eye corrosion | - | 0.9663 | 96.63% |
| Eye irritation | - | 0.8695 | 86.95% |
| Skin irritation | - | 0.5719 | 57.19% |
| Skin corrosion | - | 0.9583 | 95.83% |
| Ames mutagenesis | - | 0.8070 | 80.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4227 | 42.27% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.6506 | 65.06% |
| skin sensitisation | - | 0.5532 | 55.32% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5059 | 50.59% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6772 | 67.72% |
| Acute Oral Toxicity (c) | III | 0.6893 | 68.93% |
| Estrogen receptor binding | + | 0.6143 | 61.43% |
| Androgen receptor binding | + | 0.6636 | 66.36% |
| Thyroid receptor binding | + | 0.6472 | 64.72% |
| Glucocorticoid receptor binding | + | 0.5656 | 56.56% |
| Aromatase binding | - | 0.5489 | 54.89% |
| PPAR gamma | + | 0.5734 | 57.34% |
| Honey bee toxicity | - | 0.7632 | 76.32% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| 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 | 95.68% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.67% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.37% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.50% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.71% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.09% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.63% | 89.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.59% | 89.05% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 85.39% | 96.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.22% | 89.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.31% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.43% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.64% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.58% | 95.89% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.24% | 94.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21583351 |
| LOTUS | LTS0270319 |
| wikiData | Q82517912 |