Clavipol A
| Internal ID | 197bc3e5-8c7d-425a-b5a4-412aa43bc747 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Alkyl aryl ethers |
| IUPAC Name | (4E,6S,8E)-4,8-dimethyl-2-oxabicyclo[9.3.1]pentadeca-1(15),4,8,11,13-pentaene-6,12-diol |
| SMILES (Canonical) | CC1=CCC2=C(C=CC(=C2)OCC(=CC(C1)O)C)O |
| SMILES (Isomeric) | C/C/1=C\CC2=C(C=CC(=C2)OC/C(=C/[C@H](C1)O)/C)O |
| InChI | InChI=1S/C16H20O3/c1-11-3-4-13-9-15(5-6-16(13)18)19-10-12(2)8-14(17)7-11/h3,5-6,8-9,14,17-18H,4,7,10H2,1-2H3/b11-3+,12-8+/t14-/m0/s1 |
| InChI Key | YIHGUTDHPPJEIM-SAGSYXNMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H20O3 |
| Molecular Weight | 260.33 g/mol |
| Exact Mass | 260.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.97 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8216 | 82.16% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7190 | 71.90% |
| OATP2B1 inhibitior | - | 0.7124 | 71.24% |
| OATP1B1 inhibitior | + | 0.9522 | 95.22% |
| OATP1B3 inhibitior | + | 0.9666 | 96.66% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.5487 | 54.87% |
| P-glycoprotein inhibitior | - | 0.9524 | 95.24% |
| P-glycoprotein substrate | - | 0.7458 | 74.58% |
| CYP3A4 substrate | + | 0.5383 | 53.83% |
| CYP2C9 substrate | - | 0.7896 | 78.96% |
| CYP2D6 substrate | + | 0.3737 | 37.37% |
| CYP3A4 inhibition | + | 0.7090 | 70.90% |
| CYP2C9 inhibition | - | 0.7997 | 79.97% |
| CYP2C19 inhibition | - | 0.5879 | 58.79% |
| CYP2D6 inhibition | - | 0.8002 | 80.02% |
| CYP1A2 inhibition | + | 0.7484 | 74.84% |
| CYP2C8 inhibition | - | 0.7577 | 75.77% |
| CYP inhibitory promiscuity | - | 0.6706 | 67.06% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8113 | 81.13% |
| Carcinogenicity (trinary) | Non-required | 0.5968 | 59.68% |
| Eye corrosion | - | 0.9821 | 98.21% |
| Eye irritation | - | 0.5000 | 50.00% |
| Skin irritation | - | 0.7528 | 75.28% |
| Skin corrosion | - | 0.9481 | 94.81% |
| Ames mutagenesis | + | 0.5746 | 57.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4704 | 47.04% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6177 | 61.77% |
| skin sensitisation | - | 0.5786 | 57.86% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5827 | 58.27% |
| Estrogen receptor binding | + | 0.7272 | 72.72% |
| Androgen receptor binding | + | 0.6968 | 69.68% |
| Thyroid receptor binding | - | 0.4919 | 49.19% |
| Glucocorticoid receptor binding | - | 0.4821 | 48.21% |
| Aromatase binding | + | 0.6358 | 63.58% |
| PPAR gamma | + | 0.7421 | 74.21% |
| Honey bee toxicity | - | 0.8946 | 89.46% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9850 | 98.50% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.16% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.03% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.45% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.79% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.59% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.58% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.80% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.29% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.23% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.63% | 93.99% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.75% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.49% | 94.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.15% | 86.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.96% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.83% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.72% | 90.00% |
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 | 146682661 |
| LOTUS | LTS0243799 |
| wikiData | Q105348836 |