Verticinol B
| Internal ID | 96390978-4583-4e62-8c59-be52396c0047 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [2-hydroxy-6-[(1R,4S)-4-hydroxy-4-methylcyclohex-2-en-1-yl]-2-methylheptan-3-yl] acetate |
| SMILES (Canonical) | CC(CCC(C(C)(C)O)OC(=O)C)C1CCC(C=C1)(C)O |
| SMILES (Isomeric) | CC(CCC(C(C)(C)O)OC(=O)C)[C@H]1CC[C@](C=C1)(C)O |
| InChI | InChI=1S/C17H30O4/c1-12(14-8-10-17(5,20)11-9-14)6-7-15(16(3,4)19)21-13(2)18/h8,10,12,14-15,19-20H,6-7,9,11H2,1-5H3/t12?,14-,15?,17-/m1/s1 |
| InChI Key | MRRPERXTYAKYME-LXDKRTHCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H30O4 |
| Molecular Weight | 298.40 g/mol |
| Exact Mass | 298.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.82 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9774 | 97.74% |
| Caco-2 | + | 0.5571 | 55.71% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8874 | 88.74% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | + | 0.9326 | 93.26% |
| OATP1B3 inhibitior | + | 0.8944 | 89.44% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5577 | 55.77% |
| P-glycoprotein inhibitior | - | 0.7121 | 71.21% |
| P-glycoprotein substrate | - | 0.7691 | 76.91% |
| CYP3A4 substrate | + | 0.6279 | 62.79% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8860 | 88.60% |
| CYP3A4 inhibition | - | 0.8445 | 84.45% |
| CYP2C9 inhibition | - | 0.8087 | 80.87% |
| CYP2C19 inhibition | - | 0.8411 | 84.11% |
| CYP2D6 inhibition | - | 0.9465 | 94.65% |
| CYP1A2 inhibition | - | 0.8648 | 86.48% |
| CYP2C8 inhibition | - | 0.8426 | 84.26% |
| CYP inhibitory promiscuity | - | 0.9550 | 95.50% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8886 | 88.86% |
| Carcinogenicity (trinary) | Non-required | 0.7259 | 72.59% |
| Eye corrosion | - | 0.9778 | 97.78% |
| Eye irritation | - | 0.8582 | 85.82% |
| Skin irritation | - | 0.5619 | 56.19% |
| Skin corrosion | - | 0.9785 | 97.85% |
| Ames mutagenesis | - | 0.7007 | 70.07% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5060 | 50.60% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.7578 | 75.78% |
| skin sensitisation | + | 0.5986 | 59.86% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.6938 | 69.38% |
| Acute Oral Toxicity (c) | III | 0.6489 | 64.89% |
| Estrogen receptor binding | + | 0.6299 | 62.99% |
| Androgen receptor binding | - | 0.8194 | 81.94% |
| Thyroid receptor binding | + | 0.6001 | 60.01% |
| Glucocorticoid receptor binding | + | 0.6861 | 68.61% |
| Aromatase binding | - | 0.5271 | 52.71% |
| PPAR gamma | - | 0.5286 | 52.86% |
| Honey bee toxicity | - | 0.8313 | 83.13% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9761 | 97.61% |
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 | 99.69% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.74% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.45% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.31% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.21% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.42% | 91.11% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.93% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.49% | 96.61% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.90% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.29% | 95.89% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.83% | 97.29% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.30% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.22% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.64% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.12% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.00% | 97.09% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.91% | 98.75% |
| CHEMBL5028 | O14672 | ADAM10 | 80.89% | 97.50% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.65% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.25% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.12% | 82.69% |
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 | 139587937 |
| LOTUS | LTS0142052 |
| wikiData | Q105170877 |