Toblerol C
| Internal ID | 7152dcb5-8a2f-4e7d-bba0-c19c3a9b206a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Cyclopropanecarboxylic acids and derivatives > Cyclopropanecarboxylic acids |
| IUPAC Name | cis-(1R,2R)-2-[(Z)-non-2-enyl]cyclopropane-1-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H22O2/c1-2-3-4-5-6-7-8-9-11-10-12(11)13(14)15/h7-8,11-12H,2-6,9-10H2,1H3,(H,14,15)/b8-7-/t11-,12-/m1/s1 |
| InChI Key | CYZBYYRNFIYDSJ-PKJDGDQJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H22O2 |
| Molecular Weight | 210.31 g/mol |
| Exact Mass | 210.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.62 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | + | 0.5594 | 55.94% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Plasma membrane | 0.5056 | 50.56% |
| OATP2B1 inhibitior | - | 0.8443 | 84.43% |
| OATP1B1 inhibitior | + | 0.8635 | 86.35% |
| OATP1B3 inhibitior | - | 0.2219 | 22.19% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.6295 | 62.95% |
| P-glycoprotein inhibitior | - | 0.9797 | 97.97% |
| P-glycoprotein substrate | - | 0.8336 | 83.36% |
| CYP3A4 substrate | - | 0.5735 | 57.35% |
| CYP2C9 substrate | + | 0.6453 | 64.53% |
| CYP2D6 substrate | - | 0.8826 | 88.26% |
| CYP3A4 inhibition | - | 0.9180 | 91.80% |
| CYP2C9 inhibition | - | 0.8207 | 82.07% |
| CYP2C19 inhibition | - | 0.8891 | 88.91% |
| CYP2D6 inhibition | - | 0.9278 | 92.78% |
| CYP1A2 inhibition | + | 0.6066 | 60.66% |
| CYP2C8 inhibition | - | 0.8629 | 86.29% |
| CYP inhibitory promiscuity | - | 0.8707 | 87.07% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7515 | 75.15% |
| Carcinogenicity (trinary) | Non-required | 0.6209 | 62.09% |
| Eye corrosion | + | 0.7082 | 70.82% |
| Eye irritation | + | 0.6343 | 63.43% |
| Skin irritation | + | 0.6012 | 60.12% |
| Skin corrosion | - | 0.8840 | 88.40% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5522 | 55.22% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6448 | 64.48% |
| skin sensitisation | + | 0.8631 | 86.31% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.5357 | 53.57% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7857 | 78.57% |
| Acute Oral Toxicity (c) | III | 0.5392 | 53.92% |
| Estrogen receptor binding | - | 0.5067 | 50.67% |
| Androgen receptor binding | + | 0.6724 | 67.24% |
| Thyroid receptor binding | - | 0.5135 | 51.35% |
| Glucocorticoid receptor binding | - | 0.5225 | 52.25% |
| Aromatase binding | - | 0.6932 | 69.32% |
| PPAR gamma | + | 0.7776 | 77.76% |
| Honey bee toxicity | - | 0.9840 | 98.40% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.8574 | 85.74% |
| Fish aquatic toxicity | + | 0.9955 | 99.55% |
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 | 94.98% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.06% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.42% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.60% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.12% | 96.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.35% | 92.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.16% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.98% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.85% | 97.25% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.06% | 92.86% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.65% | 97.29% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 83.29% | 96.76% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.03% | 92.50% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.94% | 97.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.23% | 91.19% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.71% | 91.81% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.06% | 96.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.45% | 96.47% |
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 | 139591528 |
| LOTUS | LTS0003264 |
| wikiData | Q104972612 |