Aluminum hexoxide
| Internal ID | f17b63ff-8285-477e-aa50-d307e2156219 |
| Taxonomy | Organic oxygen compounds > Organic oxides |
| IUPAC Name | trihexoxyalumane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/3C6H13O.Al/c3*1-2-3-4-5-6-7;/h3*2-6H2,1H3;/q3*-1;+3 |
| InChI Key | QFCVQKSWGFVMTB-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C18H39AlO3 |
| Molecular Weight | 330.50 g/mol |
| Exact Mass | 330.2714585 g/mol |
| Topological Polar Surface Area (TPSA) | 27.70 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 5.76 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 18 |
| SCHEMBL1050067 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9891 | 98.91% |
| Caco-2 | + | 0.8940 | 89.40% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4991 | 49.91% |
| OATP2B1 inhibitior | - | 0.8494 | 84.94% |
| OATP1B1 inhibitior | + | 0.9375 | 93.75% |
| OATP1B3 inhibitior | + | 0.9419 | 94.19% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6930 | 69.30% |
| P-glycoprotein inhibitior | - | 0.8958 | 89.58% |
| P-glycoprotein substrate | - | 0.9097 | 90.97% |
| CYP3A4 substrate | - | 0.6294 | 62.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6901 | 69.01% |
| CYP3A4 inhibition | - | 0.9250 | 92.50% |
| CYP2C9 inhibition | - | 0.8581 | 85.81% |
| CYP2C19 inhibition | - | 0.8303 | 83.03% |
| CYP2D6 inhibition | - | 0.9060 | 90.60% |
| CYP1A2 inhibition | - | 0.8002 | 80.02% |
| CYP2C8 inhibition | - | 0.8426 | 84.26% |
| CYP inhibitory promiscuity | - | 0.8432 | 84.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6100 | 61.00% |
| Carcinogenicity (trinary) | Non-required | 0.5800 | 58.00% |
| Eye corrosion | + | 0.8463 | 84.63% |
| Eye irritation | + | 0.9819 | 98.19% |
| Skin irritation | - | 0.9019 | 90.19% |
| Skin corrosion | - | 0.9693 | 96.93% |
| Ames mutagenesis | - | 0.9600 | 96.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6469 | 64.69% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6334 | 63.34% |
| skin sensitisation | - | 0.5735 | 57.35% |
| Respiratory toxicity | - | 0.9333 | 93.33% |
| Reproductive toxicity | - | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.6366 | 63.66% |
| Acute Oral Toxicity (c) | III | 0.5037 | 50.37% |
| Estrogen receptor binding | - | 0.7355 | 73.55% |
| Androgen receptor binding | - | 0.7806 | 78.06% |
| Thyroid receptor binding | - | 0.6434 | 64.34% |
| Glucocorticoid receptor binding | - | 0.8604 | 86.04% |
| Aromatase binding | - | 0.7207 | 72.07% |
| PPAR gamma | - | 0.6036 | 60.36% |
| Honey bee toxicity | - | 0.9666 | 96.66% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.7239 | 72.39% |
| Fish aquatic toxicity | + | 0.9410 | 94.10% |
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 |
|---|---|---|---|---|
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.00% | 92.08% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.57% | 89.63% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.70% | 97.29% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.37% | 85.94% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 90.80% | 87.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.78% | 96.09% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 89.16% | 90.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.98% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.43% | 99.17% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.67% | 91.81% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.00% | 97.25% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.81% | 95.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.86% | 92.86% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.03% | 93.31% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 82.13% | 80.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.84% | 96.95% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 81.59% | 92.68% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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