Chrysanthemyl 2-hydroxy-3-methylbutanoate
| Internal ID | c0b86789-9bdb-4087-a946-c719b9510246 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids |
| IUPAC Name | [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl 2-hydroxy-3-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O3/c1-9(2)7-11-12(15(11,5)6)8-18-14(17)13(16)10(3)4/h7,10-13,16H,8H2,1-6H3 |
| InChI Key | LMUFVISGPNZNCI-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H26O3 |
| Molecular Weight | 254.36 g/mol |
| Exact Mass | 254.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 2.78 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| chrysanthemyl 2-hydroxy-3-methylbutanoate |
| [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl 2-hydroxy-3-methylbutanoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9773 | 97.73% |
| Caco-2 | - | 0.6240 | 62.40% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8415 | 84.15% |
| OATP2B1 inhibitior | - | 0.8532 | 85.32% |
| OATP1B1 inhibitior | + | 0.9354 | 93.54% |
| OATP1B3 inhibitior | + | 0.9289 | 92.89% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9336 | 93.36% |
| P-glycoprotein inhibitior | - | 0.8514 | 85.14% |
| P-glycoprotein substrate | - | 0.9087 | 90.87% |
| CYP3A4 substrate | + | 0.5053 | 50.53% |
| CYP2C9 substrate | - | 0.8100 | 81.00% |
| CYP2D6 substrate | - | 0.8734 | 87.34% |
| CYP3A4 inhibition | - | 0.8928 | 89.28% |
| CYP2C9 inhibition | - | 0.7496 | 74.96% |
| CYP2C19 inhibition | - | 0.7619 | 76.19% |
| CYP2D6 inhibition | - | 0.9134 | 91.34% |
| CYP1A2 inhibition | - | 0.7393 | 73.93% |
| CYP2C8 inhibition | - | 0.9531 | 95.31% |
| CYP inhibitory promiscuity | - | 0.6122 | 61.22% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6867 | 68.67% |
| Carcinogenicity (trinary) | Non-required | 0.6404 | 64.04% |
| Eye corrosion | - | 0.9185 | 91.85% |
| Eye irritation | - | 0.7107 | 71.07% |
| Skin irritation | - | 0.5616 | 56.16% |
| Skin corrosion | - | 0.9512 | 95.12% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5681 | 56.81% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.6641 | 66.41% |
| skin sensitisation | + | 0.7730 | 77.30% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7277 | 72.77% |
| Acute Oral Toxicity (c) | III | 0.6703 | 67.03% |
| Estrogen receptor binding | + | 0.7995 | 79.95% |
| Androgen receptor binding | - | 0.6109 | 61.09% |
| Thyroid receptor binding | - | 0.6433 | 64.33% |
| Glucocorticoid receptor binding | + | 0.5719 | 57.19% |
| Aromatase binding | - | 0.6274 | 62.74% |
| PPAR gamma | - | 0.7364 | 73.64% |
| Honey bee toxicity | + | 0.5623 | 56.23% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9389 | 93.89% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.64% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.95% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.32% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.33% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.78% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.11% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.11% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.98% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.84% | 96.47% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.92% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.34% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.00% | 95.89% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.66% | 97.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 91711065 |
| LOTUS | LTS0061276 |
| wikiData | Q105154144 |