7-Zinniol acetate
| Internal ID | 766cfb0e-3df4-454e-9106-d59f739171e1 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzyloxycarbonyls |
| IUPAC Name | [2-(hydroxymethyl)-3-methoxy-4-methyl-5-(3-methylbut-2-enoxy)phenyl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H24O5/c1-11(2)6-7-21-16-8-14(10-22-13(4)19)15(9-18)17(20-5)12(16)3/h6,8,18H,7,9-10H2,1-5H3 |
| InChI Key | MTNXLLNYTIFWPZ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H24O5 |
| Molecular Weight | 308.40 g/mol |
| Exact Mass | 308.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.90 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9835 | 98.35% |
| Caco-2 | + | 0.8709 | 87.09% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8990 | 89.90% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8575 | 85.75% |
| OATP1B3 inhibitior | + | 0.9422 | 94.22% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8054 | 80.54% |
| P-glycoprotein inhibitior | - | 0.6921 | 69.21% |
| P-glycoprotein substrate | - | 0.8868 | 88.68% |
| CYP3A4 substrate | + | 0.5196 | 51.96% |
| CYP2C9 substrate | - | 0.7980 | 79.80% |
| CYP2D6 substrate | - | 0.8311 | 83.11% |
| CYP3A4 inhibition | - | 0.5750 | 57.50% |
| CYP2C9 inhibition | - | 0.6872 | 68.72% |
| CYP2C19 inhibition | + | 0.6452 | 64.52% |
| CYP2D6 inhibition | - | 0.8333 | 83.33% |
| CYP1A2 inhibition | + | 0.5918 | 59.18% |
| CYP2C8 inhibition | + | 0.4477 | 44.77% |
| CYP inhibitory promiscuity | - | 0.5180 | 51.80% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6983 | 69.83% |
| Carcinogenicity (trinary) | Non-required | 0.7137 | 71.37% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.7783 | 77.83% |
| Skin irritation | - | 0.7696 | 76.96% |
| Skin corrosion | - | 0.9765 | 97.65% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3947 | 39.47% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5025 | 50.25% |
| skin sensitisation | - | 0.6251 | 62.51% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6115 | 61.15% |
| Acute Oral Toxicity (c) | III | 0.6183 | 61.83% |
| Estrogen receptor binding | + | 0.7947 | 79.47% |
| Androgen receptor binding | + | 0.5198 | 51.98% |
| Thyroid receptor binding | - | 0.5195 | 51.95% |
| Glucocorticoid receptor binding | + | 0.6265 | 62.65% |
| Aromatase binding | + | 0.6479 | 64.79% |
| PPAR gamma | + | 0.7613 | 76.13% |
| Honey bee toxicity | - | 0.8757 | 87.57% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6355 | 63.55% |
| Fish aquatic toxicity | + | 0.9921 | 99.21% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.92% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.45% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.99% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.13% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.06% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.24% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.14% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.68% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.23% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.70% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.57% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.93% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.86% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11023243 |
| LOTUS | LTS0031024 |
| wikiData | Q77500664 |