6-Methylheptane-1,2,3,4,5-pentol
| Internal ID | f45b2b54-f659-4e77-bbbc-8d78b1c9de6c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 6-methylheptane-1,2,3,4,5-pentol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H18O5/c1-4(2)6(11)8(13)7(12)5(10)3-9/h4-13H,3H2,1-2H3 |
| InChI Key | VVDQVGVVCXMMBN-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C8H18O5 |
| Molecular Weight | 194.23 g/mol |
| Exact Mass | 194.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | -1.10 |
| Atomic LogP (AlogP) | -1.92 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| SCHEMBL12640737 |
| 6-methylheptane-1,2,3,4,5-pentol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5956 | 59.56% |
| Caco-2 | - | 0.8921 | 89.21% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6593 | 65.93% |
| OATP2B1 inhibitior | - | 0.8541 | 85.41% |
| OATP1B1 inhibitior | + | 0.9595 | 95.95% |
| OATP1B3 inhibitior | + | 0.9476 | 94.76% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9708 | 97.08% |
| P-glycoprotein inhibitior | - | 0.9586 | 95.86% |
| P-glycoprotein substrate | - | 0.9577 | 95.77% |
| CYP3A4 substrate | - | 0.7519 | 75.19% |
| CYP2C9 substrate | - | 0.8114 | 81.14% |
| CYP2D6 substrate | - | 0.7748 | 77.48% |
| CYP3A4 inhibition | - | 0.8985 | 89.85% |
| CYP2C9 inhibition | - | 0.9066 | 90.66% |
| CYP2C19 inhibition | - | 0.9192 | 91.92% |
| CYP2D6 inhibition | - | 0.9289 | 92.89% |
| CYP1A2 inhibition | - | 0.8846 | 88.46% |
| CYP2C8 inhibition | - | 0.9967 | 99.67% |
| CYP inhibitory promiscuity | - | 0.9577 | 95.77% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.7694 | 76.94% |
| Eye corrosion | - | 0.9768 | 97.68% |
| Eye irritation | - | 0.9604 | 96.04% |
| Skin irritation | - | 0.7607 | 76.07% |
| Skin corrosion | - | 0.9718 | 97.18% |
| Ames mutagenesis | - | 0.9400 | 94.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5654 | 56.54% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.9500 | 95.00% |
| skin sensitisation | - | 0.9184 | 91.84% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.9386 | 93.86% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | IV | 0.7202 | 72.02% |
| Estrogen receptor binding | - | 0.8464 | 84.64% |
| Androgen receptor binding | - | 0.8147 | 81.47% |
| Thyroid receptor binding | - | 0.5958 | 59.58% |
| Glucocorticoid receptor binding | - | 0.7892 | 78.92% |
| Aromatase binding | - | 0.8236 | 82.36% |
| PPAR gamma | - | 0.8867 | 88.67% |
| Honey bee toxicity | - | 0.9824 | 98.24% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.9700 | 97.00% |
| Fish aquatic toxicity | - | 0.9412 | 94.12% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.70% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.71% | 96.09% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 88.17% | 87.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.85% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.39% | 97.25% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.96% | 97.29% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.23% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 20671736 |
| LOTUS | LTS0242359 |
| wikiData | Q104199812 |