6-Methoxycyclohexane-1,2,3,4,5-pentol
| Internal ID | 84742eab-b66a-4cbc-b87a-49dcd9124876 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclohexanols |
| IUPAC Name | 6-methoxycyclohexane-1,2,3,4,5-pentol |
| SMILES (Canonical) | COC1C(C(C(C(C1O)O)O)O)O |
| SMILES (Isomeric) | COC1C(C(C(C(C1O)O)O)O)O |
| InChI | InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3 |
| InChI Key | DSCFFEYYQKSRSV-UHFFFAOYSA-N |
| Popularity | 34 references in papers |
| Molecular Formula | C7H14O6 |
| Molecular Weight | 194.18 g/mol |
| Exact Mass | 194.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | -3.20 |
| Atomic LogP (AlogP) | -3.18 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 1 |
| MLS002639102 |
| NSC26254 |
| NSC43336 |
| chiro-Inositol, 3-O-methyl- |
| 60537-25-9 |
| 6-methoxycyclohexane-1,2,3,4,5-pentaol |
| NSC-43336 |
| NSC-131046 |
| 1-O-Methylinositol |
| Oprea1_249757 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7285 | 72.85% |
| Caco-2 | - | 0.8611 | 86.11% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7033 | 70.33% |
| OATP2B1 inhibitior | - | 0.8622 | 86.22% |
| OATP1B1 inhibitior | + | 0.9666 | 96.66% |
| OATP1B3 inhibitior | + | 0.9836 | 98.36% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9670 | 96.70% |
| P-glycoprotein inhibitior | - | 0.9597 | 95.97% |
| P-glycoprotein substrate | - | 0.9831 | 98.31% |
| CYP3A4 substrate | - | 0.6861 | 68.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7322 | 73.22% |
| CYP3A4 inhibition | - | 0.9276 | 92.76% |
| CYP2C9 inhibition | - | 0.9064 | 90.64% |
| CYP2C19 inhibition | - | 0.9170 | 91.70% |
| CYP2D6 inhibition | - | 0.9480 | 94.80% |
| CYP1A2 inhibition | - | 0.8575 | 85.75% |
| CYP2C8 inhibition | - | 0.9859 | 98.59% |
| CYP inhibitory promiscuity | - | 0.8900 | 89.00% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8023 | 80.23% |
| Carcinogenicity (trinary) | Non-required | 0.6281 | 62.81% |
| Eye corrosion | - | 0.8406 | 84.06% |
| Eye irritation | - | 0.9150 | 91.50% |
| Skin irritation | + | 0.5151 | 51.51% |
| Skin corrosion | - | 0.7047 | 70.47% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6803 | 68.03% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.8000 | 80.00% |
| skin sensitisation | - | 0.6984 | 69.84% |
| Respiratory toxicity | - | 0.8667 | 86.67% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.4803 | 48.03% |
| Acute Oral Toxicity (c) | III | 0.6755 | 67.55% |
| Estrogen receptor binding | - | 0.8419 | 84.19% |
| Androgen receptor binding | - | 0.9054 | 90.54% |
| Thyroid receptor binding | - | 0.5400 | 54.00% |
| Glucocorticoid receptor binding | - | 0.8090 | 80.90% |
| Aromatase binding | - | 0.8186 | 81.86% |
| PPAR gamma | - | 0.7963 | 79.63% |
| Honey bee toxicity | - | 0.7431 | 74.31% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.7274 | 72.74% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.18% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 230881 |
| NPASS | NPC207656 |
| ChEMBL | CHEMBL171890 |
| LOTUS | LTS0194724 |
| wikiData | Q103815930 |