6-(3-Hydroxy-2,3-dimethylcyclopentyl)-2-methylhept-2-ene-1,6-diol
| Internal ID | 1d751877-cdac-4d2e-bb70-4e217c7e9bff |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 6-(3-hydroxy-2,3-dimethylcyclopentyl)-2-methylhept-2-ene-1,6-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H28O3/c1-11(10-16)6-5-8-15(4,18)13-7-9-14(3,17)12(13)2/h6,12-13,16-18H,5,7-10H2,1-4H3 |
| InChI Key | QGUPPGVBDCWDSK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H28O3 |
| Molecular Weight | 256.38 g/mol |
| Exact Mass | 256.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.25 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9883 | 98.83% |
| Caco-2 | + | 0.7410 | 74.10% |
| Blood Brain Barrier | + | 0.5635 | 56.35% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5646 | 56.46% |
| OATP2B1 inhibitior | - | 0.8504 | 85.04% |
| OATP1B1 inhibitior | + | 0.9127 | 91.27% |
| OATP1B3 inhibitior | + | 0.9653 | 96.53% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6278 | 62.78% |
| BSEP inhibitior | - | 0.4817 | 48.17% |
| P-glycoprotein inhibitior | - | 0.9121 | 91.21% |
| P-glycoprotein substrate | - | 0.7400 | 74.00% |
| CYP3A4 substrate | + | 0.5713 | 57.13% |
| CYP2C9 substrate | - | 0.7836 | 78.36% |
| CYP2D6 substrate | - | 0.7868 | 78.68% |
| CYP3A4 inhibition | - | 0.7312 | 73.12% |
| CYP2C9 inhibition | - | 0.8548 | 85.48% |
| CYP2C19 inhibition | - | 0.9056 | 90.56% |
| CYP2D6 inhibition | - | 0.9093 | 90.93% |
| CYP1A2 inhibition | - | 0.8706 | 87.06% |
| CYP2C8 inhibition | - | 0.7729 | 77.29% |
| CYP inhibitory promiscuity | - | 0.8512 | 85.12% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9128 | 91.28% |
| Carcinogenicity (trinary) | Non-required | 0.6449 | 64.49% |
| Eye corrosion | - | 0.9851 | 98.51% |
| Eye irritation | - | 0.9532 | 95.32% |
| Skin irritation | - | 0.6269 | 62.69% |
| Skin corrosion | - | 0.9745 | 97.45% |
| Ames mutagenesis | - | 0.7570 | 75.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5350 | 53.50% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5851 | 58.51% |
| skin sensitisation | - | 0.6549 | 65.49% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6319 | 63.19% |
| Acute Oral Toxicity (c) | III | 0.7731 | 77.31% |
| Estrogen receptor binding | - | 0.5859 | 58.59% |
| Androgen receptor binding | - | 0.6726 | 67.26% |
| Thyroid receptor binding | + | 0.5464 | 54.64% |
| Glucocorticoid receptor binding | + | 0.6179 | 61.79% |
| Aromatase binding | + | 0.5905 | 59.05% |
| PPAR gamma | + | 0.5296 | 52.96% |
| Honey bee toxicity | - | 0.8669 | 86.69% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8844 | 88.44% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.30% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.13% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.52% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.24% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.38% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.76% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.02% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.95% | 95.89% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.80% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.61% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.11% | 94.75% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 80.00% | 97.64% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73811212 |
| LOTUS | LTS0188322 |
| wikiData | Q105220673 |