(1R)-3,4,5,5-tetramethylcyclohex-3-en-1-ol
| Internal ID | 2f13cbd2-2db8-4c50-a167-1004c840c770 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | (1R)-3,4,5,5-tetramethylcyclohex-3-en-1-ol |
| SMILES (Canonical) | CC1=C(C(CC(C1)O)(C)C)C |
| SMILES (Isomeric) | CC1=C(C(C[C@@H](C1)O)(C)C)C |
| InChI | InChI=1S/C10H18O/c1-7-5-9(11)6-10(3,4)8(7)2/h9,11H,5-6H2,1-4H3/t9-/m1/s1 |
| InChI Key | YEYVIWYEMFCMDX-SECBINFHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H18O |
| Molecular Weight | 154.25 g/mol |
| Exact Mass | 154.135765193 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.50 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | + | 0.8929 | 89.29% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.5173 | 51.73% |
| OATP2B1 inhibitior | - | 0.8522 | 85.22% |
| OATP1B1 inhibitior | + | 0.9431 | 94.31% |
| OATP1B3 inhibitior | + | 0.9298 | 92.98% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9023 | 90.23% |
| P-glycoprotein inhibitior | - | 0.9758 | 97.58% |
| P-glycoprotein substrate | - | 0.9330 | 93.30% |
| CYP3A4 substrate | - | 0.5850 | 58.50% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.7416 | 74.16% |
| CYP3A4 inhibition | - | 0.9097 | 90.97% |
| CYP2C9 inhibition | - | 0.8845 | 88.45% |
| CYP2C19 inhibition | - | 0.7926 | 79.26% |
| CYP2D6 inhibition | - | 0.9486 | 94.86% |
| CYP1A2 inhibition | - | 0.8796 | 87.96% |
| CYP2C8 inhibition | - | 0.9539 | 95.39% |
| CYP inhibitory promiscuity | - | 0.8811 | 88.11% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6852 | 68.52% |
| Carcinogenicity (trinary) | Non-required | 0.6177 | 61.77% |
| Eye corrosion | - | 0.9269 | 92.69% |
| Eye irritation | + | 0.9660 | 96.60% |
| Skin irritation | + | 0.7671 | 76.71% |
| Skin corrosion | - | 0.9063 | 90.63% |
| Ames mutagenesis | - | 0.6891 | 68.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7135 | 71.35% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5210 | 52.10% |
| skin sensitisation | + | 0.8958 | 89.58% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6640 | 66.40% |
| Acute Oral Toxicity (c) | III | 0.8169 | 81.69% |
| Estrogen receptor binding | - | 0.9328 | 93.28% |
| Androgen receptor binding | - | 0.7772 | 77.72% |
| Thyroid receptor binding | - | 0.7951 | 79.51% |
| Glucocorticoid receptor binding | - | 0.9457 | 94.57% |
| Aromatase binding | - | 0.8284 | 82.84% |
| PPAR gamma | - | 0.8953 | 89.53% |
| Honey bee toxicity | - | 0.9429 | 94.29% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9348 | 93.48% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.51% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.58% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.98% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.55% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 54504874 |
| LOTUS | LTS0016816 |
| wikiData | Q105347457 |