Toblerol B
| Internal ID | 3f66ad26-9516-44c9-9d72-c3276315f65c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters |
| IUPAC Name | [(1R,2S)-2-[[(2R,3R)-3-[(2R,3S)-3-[(1R)-1-hydroxybutyl]oxiran-2-yl]oxiran-2-yl]methyl]cyclopropyl] formate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H20O5/c1-2-3-8(15)11-13(18-11)12-10(17-12)5-7-4-9(7)16-6-14/h6-13,15H,2-5H2,1H3/t7-,8+,9+,10+,11-,12+,13+/m0/s1 |
| InChI Key | VEMPCUNTWSJJOU-OOUMKPCDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H20O5 |
| Molecular Weight | 256.29 g/mol |
| Exact Mass | 256.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 71.60 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 0.63 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| ((1R,2S)-2-(((2R,3R)-3-((2R,3S)-3-((1R)-1-hydroxybutyl)oxiran-2-yl)oxiran-2-yl)methyl)cyclopropyl) formate |
| (1R,2S)-2-(((2R,2'r,3R,3's)-3'-((1R)-1-hydroxybutyl)-(2,2'-bioxirane)-3-yl)methyl)cyclopropyl formic acid |
| (1R,2S)-2-{[(2R,2'r,3R,3's)-3'-[(1R)-1-hydroxybutyl]-[2,2'-bioxirane]-3-yl]methyl}cyclopropyl formic acid |
| [(1R,2S)-2-[[(2R,3R)-3-[(2R,3S)-3-[(1R)-1-hydroxybutyl]oxiran-2-yl]oxiran-2-yl]methyl]cyclopropyl] formate |
| RefChem:190250 |
| CHEBI:219668 |
| [(1R,2S)-2-[[(2R,3R)-3-[(2R,3S)-3-[(1R)-1-hydroxybutyl]oxiran-2-yl]oxiran-2-yl]methyl]cyclopropyl] ormate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9518 | 95.18% |
| Caco-2 | - | 0.7409 | 74.09% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7784 | 77.84% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.9211 | 92.11% |
| OATP1B3 inhibitior | + | 0.9224 | 92.24% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8904 | 89.04% |
| P-glycoprotein inhibitior | - | 0.9008 | 90.08% |
| P-glycoprotein substrate | - | 0.7574 | 75.74% |
| CYP3A4 substrate | + | 0.5234 | 52.34% |
| CYP2C9 substrate | - | 0.7953 | 79.53% |
| CYP2D6 substrate | - | 0.8111 | 81.11% |
| CYP3A4 inhibition | - | 0.9429 | 94.29% |
| CYP2C9 inhibition | - | 0.8875 | 88.75% |
| CYP2C19 inhibition | - | 0.8197 | 81.97% |
| CYP2D6 inhibition | - | 0.9336 | 93.36% |
| CYP1A2 inhibition | - | 0.8652 | 86.52% |
| CYP2C8 inhibition | - | 0.8964 | 89.64% |
| CYP inhibitory promiscuity | - | 0.9609 | 96.09% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8815 | 88.15% |
| Carcinogenicity (trinary) | Non-required | 0.5744 | 57.44% |
| Eye corrosion | - | 0.9408 | 94.08% |
| Eye irritation | - | 0.9734 | 97.34% |
| Skin irritation | - | 0.5787 | 57.87% |
| Skin corrosion | - | 0.8463 | 84.63% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7040 | 70.40% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5925 | 59.25% |
| skin sensitisation | - | 0.8062 | 80.62% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7632 | 76.32% |
| Acute Oral Toxicity (c) | III | 0.6177 | 61.77% |
| Estrogen receptor binding | + | 0.5751 | 57.51% |
| Androgen receptor binding | - | 0.7828 | 78.28% |
| Thyroid receptor binding | + | 0.6881 | 68.81% |
| Glucocorticoid receptor binding | + | 0.6381 | 63.81% |
| Aromatase binding | + | 0.6557 | 65.57% |
| PPAR gamma | - | 0.5691 | 56.91% |
| Honey bee toxicity | - | 0.8038 | 80.38% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | - | 0.4298 | 42.98% |
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 |
|---|---|---|---|---|
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 96.79% | 96.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.23% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.80% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.18% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.63% | 97.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.12% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.16% | 96.61% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 89.94% | 95.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.91% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.62% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.39% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.06% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.00% | 92.62% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 84.49% | 80.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.44% | 89.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.36% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.81% | 94.73% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.42% | 98.05% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.23% | 90.71% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.13% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139591527 |
| LOTUS | LTS0034219 |
| wikiData | Q105284706 |