(1S,4Z,7R)-1,5-dimethyl-7-(2-methylprop-1-enyl)cyclonon-4-en-1-ol
| Internal ID | 0318d0b6-1ec4-4241-91d6-fb1c9b10bf34 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | (1S,4Z,7R)-1,5-dimethyl-7-(2-methylprop-1-enyl)cyclonon-4-en-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O/c1-12(2)10-14-7-9-15(4,16)8-5-6-13(3)11-14/h6,10,14,16H,5,7-9,11H2,1-4H3/b13-6-/t14-,15+/m0/s1 |
| InChI Key | FKVGWGFRHBPOHC-TUJBUDNFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H26O |
| Molecular Weight | 222.37 g/mol |
| Exact Mass | 222.198365449 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.23 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | + | 0.9154 | 91.54% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.4231 | 42.31% |
| OATP2B1 inhibitior | - | 0.8471 | 84.71% |
| OATP1B1 inhibitior | + | 0.9516 | 95.16% |
| OATP1B3 inhibitior | + | 0.9624 | 96.24% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.8388 | 83.88% |
| P-glycoprotein inhibitior | - | 0.9687 | 96.87% |
| P-glycoprotein substrate | - | 0.8902 | 89.02% |
| CYP3A4 substrate | - | 0.5115 | 51.15% |
| CYP2C9 substrate | - | 0.5790 | 57.90% |
| CYP2D6 substrate | - | 0.7630 | 76.30% |
| CYP3A4 inhibition | - | 0.8491 | 84.91% |
| CYP2C9 inhibition | - | 0.8021 | 80.21% |
| CYP2C19 inhibition | - | 0.8452 | 84.52% |
| CYP2D6 inhibition | - | 0.9424 | 94.24% |
| CYP1A2 inhibition | - | 0.7819 | 78.19% |
| CYP2C8 inhibition | - | 0.8004 | 80.04% |
| CYP inhibitory promiscuity | - | 0.9170 | 91.70% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8128 | 81.28% |
| Carcinogenicity (trinary) | Non-required | 0.5904 | 59.04% |
| Eye corrosion | - | 0.9038 | 90.38% |
| Eye irritation | + | 0.5824 | 58.24% |
| Skin irritation | + | 0.7754 | 77.54% |
| Skin corrosion | - | 0.9561 | 95.61% |
| Ames mutagenesis | - | 0.6770 | 67.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4598 | 45.98% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5101 | 51.01% |
| skin sensitisation | + | 0.8315 | 83.15% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5162 | 51.62% |
| Acute Oral Toxicity (c) | III | 0.7956 | 79.56% |
| Estrogen receptor binding | - | 0.7531 | 75.31% |
| Androgen receptor binding | - | 0.8170 | 81.70% |
| Thyroid receptor binding | - | 0.7365 | 73.65% |
| Glucocorticoid receptor binding | - | 0.7486 | 74.86% |
| Aromatase binding | - | 0.7345 | 73.45% |
| PPAR gamma | - | 0.7418 | 74.18% |
| Honey bee toxicity | - | 0.8332 | 83.32% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8948 | 89.48% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.76% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.10% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.94% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.60% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.47% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.15% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.07% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.36% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.28% | 98.95% |
| PubChem | 162955870 |
| LOTUS | LTS0078958 |
| wikiData | Q104996832 |