1,4,5-Trimethyl-4-propan-2-ylcyclopentane-1,3-diol
| Internal ID | a5508996-1f20-4ac0-b317-c3d367ea7a33 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids |
| IUPAC Name | 1,4,5-trimethyl-4-propan-2-ylcyclopentane-1,3-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H22O2/c1-7(2)11(5)8(3)10(4,13)6-9(11)12/h7-9,12-13H,6H2,1-5H3 |
| InChI Key | NXNYUFOWZRFZQV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H22O2 |
| Molecular Weight | 186.29 g/mol |
| Exact Mass | 186.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.80 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9828 | 98.28% |
| Caco-2 | - | 0.6103 | 61.03% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.5479 | 54.79% |
| OATP2B1 inhibitior | - | 0.8532 | 85.32% |
| OATP1B1 inhibitior | + | 0.9525 | 95.25% |
| OATP1B3 inhibitior | + | 0.9584 | 95.84% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9394 | 93.94% |
| P-glycoprotein inhibitior | - | 0.9692 | 96.92% |
| P-glycoprotein substrate | - | 0.8566 | 85.66% |
| CYP3A4 substrate | - | 0.5925 | 59.25% |
| CYP2C9 substrate | - | 0.7912 | 79.12% |
| CYP2D6 substrate | - | 0.7420 | 74.20% |
| CYP3A4 inhibition | - | 0.9270 | 92.70% |
| CYP2C9 inhibition | - | 0.8660 | 86.60% |
| CYP2C19 inhibition | - | 0.8725 | 87.25% |
| CYP2D6 inhibition | - | 0.9445 | 94.45% |
| CYP1A2 inhibition | - | 0.7987 | 79.87% |
| CYP2C8 inhibition | - | 0.9888 | 98.88% |
| CYP inhibitory promiscuity | - | 0.9354 | 93.54% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.6423 | 64.23% |
| Eye corrosion | - | 0.8446 | 84.46% |
| Eye irritation | + | 0.8157 | 81.57% |
| Skin irritation | + | 0.5952 | 59.52% |
| Skin corrosion | - | 0.7133 | 71.33% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6979 | 69.79% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.6150 | 61.50% |
| skin sensitisation | + | 0.7270 | 72.70% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6599 | 65.99% |
| Acute Oral Toxicity (c) | III | 0.7007 | 70.07% |
| Estrogen receptor binding | - | 0.6298 | 62.98% |
| Androgen receptor binding | - | 0.8048 | 80.48% |
| Thyroid receptor binding | - | 0.6468 | 64.68% |
| Glucocorticoid receptor binding | - | 0.8531 | 85.31% |
| Aromatase binding | - | 0.7987 | 79.87% |
| PPAR gamma | - | 0.7293 | 72.93% |
| Honey bee toxicity | - | 0.8829 | 88.29% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.6057 | 60.57% |
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 | 92.95% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.01% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.25% | 90.17% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 81.26% | 97.64% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.10% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.10% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.84% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.81% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.55% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163102926 |
| LOTUS | LTS0264589 |
| wikiData | Q104180125 |