myo-Inositol, copper(2+) salt (1:6)
| Internal ID | 2bef273d-c983-4ab4-ba93-9634e8680137 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclitols and derivatives > Inositol phosphates |
| IUPAC Name | copper (2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H18O24P6.Cu/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);/q;+2 |
| InChI Key | ARWMRCBCVDYYON-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C6H18CuO24P6+2 |
| Molecular Weight | 723.58 g/mol |
| Exact Mass | 722.790971 g/mol |
| Topological Polar Surface Area (TPSA) | 401.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -3.14 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 12 |
| Rotatable Bonds | 12 |
| 63903-50-4 |
| NSC-402433 |
| myo-Inositol, copper(2+) salt (1:6) |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8061 | 80.61% |
| Caco-2 | - | 0.7420 | 74.20% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7976 | 79.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9733 | 97.33% |
| OATP1B3 inhibitior | + | 0.9444 | 94.44% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8022 | 80.22% |
| P-glycoprotein inhibitior | - | 0.6024 | 60.24% |
| P-glycoprotein substrate | - | 0.9913 | 99.13% |
| CYP3A4 substrate | - | 0.6640 | 66.40% |
| CYP2C9 substrate | - | 0.8129 | 81.29% |
| CYP2D6 substrate | - | 0.8242 | 82.42% |
| CYP3A4 inhibition | - | 0.9756 | 97.56% |
| CYP2C9 inhibition | - | 0.8716 | 87.16% |
| CYP2C19 inhibition | - | 0.8353 | 83.53% |
| CYP2D6 inhibition | - | 0.9059 | 90.59% |
| CYP1A2 inhibition | - | 0.8875 | 88.75% |
| CYP2C8 inhibition | - | 0.9907 | 99.07% |
| CYP inhibitory promiscuity | - | 0.9732 | 97.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7629 | 76.29% |
| Carcinogenicity (trinary) | Non-required | 0.5773 | 57.73% |
| Eye corrosion | - | 0.8276 | 82.76% |
| Eye irritation | + | 0.7647 | 76.47% |
| Skin irritation | - | 0.6020 | 60.20% |
| Skin corrosion | - | 0.6458 | 64.58% |
| Ames mutagenesis | - | 0.9400 | 94.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3900 | 39.00% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5303 | 53.03% |
| skin sensitisation | - | 0.8145 | 81.45% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.7518 | 75.18% |
| Acute Oral Toxicity (c) | III | 0.6511 | 65.11% |
| Estrogen receptor binding | + | 0.7381 | 73.81% |
| Androgen receptor binding | - | 0.7229 | 72.29% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.7054 | 70.54% |
| Aromatase binding | - | 0.6266 | 62.66% |
| PPAR gamma | + | 0.5968 | 59.68% |
| Honey bee toxicity | + | 0.7116 | 71.16% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6555 | 65.55% |
| Fish aquatic toxicity | + | 0.7783 | 77.83% |
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 |
|---|---|---|---|---|
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 86.18% | 94.01% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.00% | 91.49% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.74% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.82% | 96.09% |
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