Chokol F
| Internal ID | 9ad66a0b-68f4-4628-9968-1b90252d0946 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids |
| IUPAC Name | 4-(3-hydroxy-2,3-dimethylcyclopentyl)pent-4-enyl acetate |
| SMILES (Canonical) | CC1C(CCC1(C)O)C(=C)CCCOC(=O)C |
| SMILES (Isomeric) | CC1C(CCC1(C)O)C(=C)CCCOC(=O)C |
| InChI | InChI=1S/C14H24O3/c1-10(6-5-9-17-12(3)15)13-7-8-14(4,16)11(13)2/h11,13,16H,1,5-9H2,2-4H3 |
| InChI Key | QGPXLWRTRLEOMJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H24O3 |
| Molecular Weight | 240.34 g/mol |
| Exact Mass | 240.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.68 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| Chokol F |
| (-)-Chokol F |
| DTXSID00924035 |
| 4-(3-hydroxy-2,3-dimethylcyclopentyl)pent-4-en-1-yl acetate |
| Cyclopentanebutanol, 3-hydroxy-2,3-dimethyl-delta-methylene-, alpha-acetate, (1R-(1alpha,2beta,3beta))- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9904 | 99.04% |
| Caco-2 | + | 0.7067 | 70.67% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8273 | 82.73% |
| OATP2B1 inhibitior | - | 0.8496 | 84.96% |
| OATP1B1 inhibitior | + | 0.9353 | 93.53% |
| OATP1B3 inhibitior | + | 0.9361 | 93.61% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.6326 | 63.26% |
| P-glycoprotein inhibitior | - | 0.8983 | 89.83% |
| P-glycoprotein substrate | - | 0.8411 | 84.11% |
| CYP3A4 substrate | + | 0.6362 | 63.62% |
| CYP2C9 substrate | - | 0.6031 | 60.31% |
| CYP2D6 substrate | - | 0.8835 | 88.35% |
| CYP3A4 inhibition | - | 0.8551 | 85.51% |
| CYP2C9 inhibition | - | 0.7616 | 76.16% |
| CYP2C19 inhibition | - | 0.8397 | 83.97% |
| CYP2D6 inhibition | - | 0.9319 | 93.19% |
| CYP1A2 inhibition | - | 0.8419 | 84.19% |
| CYP2C8 inhibition | - | 0.7530 | 75.30% |
| CYP inhibitory promiscuity | - | 0.9080 | 90.80% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9128 | 91.28% |
| Carcinogenicity (trinary) | Non-required | 0.5939 | 59.39% |
| Eye corrosion | - | 0.9832 | 98.32% |
| Eye irritation | + | 0.5657 | 56.57% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9718 | 97.18% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5976 | 59.76% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5256 | 52.56% |
| skin sensitisation | - | 0.6702 | 67.02% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.6474 | 64.74% |
| Acute Oral Toxicity (c) | III | 0.7180 | 71.80% |
| Estrogen receptor binding | - | 0.7677 | 76.77% |
| Androgen receptor binding | - | 0.6443 | 64.43% |
| Thyroid receptor binding | - | 0.7263 | 72.63% |
| Glucocorticoid receptor binding | + | 0.5635 | 56.35% |
| Aromatase binding | - | 0.7676 | 76.76% |
| PPAR gamma | - | 0.5827 | 58.27% |
| Honey bee toxicity | - | 0.8921 | 89.21% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9882 | 98.82% |
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 | 97.91% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.46% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.94% | 91.11% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.74% | 91.24% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.43% | 82.69% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.35% | 94.80% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.09% | 98.95% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 85.67% | 94.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.39% | 89.05% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 84.03% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.76% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.88% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.72% | 95.50% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.60% | 97.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.87% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.39% | 96.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.35% | 94.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.29% | 92.50% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 80.06% | 97.53% |
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 | 180086 |
| LOTUS | LTS0003812 |
| wikiData | Q82898152 |