(1R)-1,3,4-trimethylcyclohex-3-ene-1-carbaldehyde
| Internal ID | 5e65d48d-ecc5-4260-ba95-855e0c9157bf |
| Taxonomy | Organic oxygen compounds > Organic oxides |
| IUPAC Name | (1R)-1,3,4-trimethylcyclohex-3-ene-1-carbaldehyde |
| SMILES (Canonical) | CC1=C(CC(CC1)(C)C=O)C |
| SMILES (Isomeric) | CC1=C(C[C@](CC1)(C)C=O)C |
| InChI | InChI=1S/C10H16O/c1-8-4-5-10(3,7-11)6-9(8)2/h7H,4-6H2,1-3H3/t10-/m1/s1 |
| InChI Key | HPPUQZZCHCEJEW-SNVBAGLBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H16O |
| Molecular Weight | 152.23 g/mol |
| Exact Mass | 152.120115130 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.71 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9944 | 99.44% |
| Caco-2 | + | 0.9258 | 92.58% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.4915 | 49.15% |
| OATP2B1 inhibitior | - | 0.8480 | 84.80% |
| OATP1B1 inhibitior | + | 0.9250 | 92.50% |
| OATP1B3 inhibitior | - | 0.2138 | 21.38% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.9087 | 90.87% |
| P-glycoprotein inhibitior | - | 0.9838 | 98.38% |
| P-glycoprotein substrate | - | 0.9724 | 97.24% |
| CYP3A4 substrate | - | 0.5638 | 56.38% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7561 | 75.61% |
| CYP3A4 inhibition | - | 0.9220 | 92.20% |
| CYP2C9 inhibition | - | 0.8969 | 89.69% |
| CYP2C19 inhibition | - | 0.8874 | 88.74% |
| CYP2D6 inhibition | - | 0.9574 | 95.74% |
| CYP1A2 inhibition | - | 0.8254 | 82.54% |
| CYP2C8 inhibition | - | 0.9657 | 96.57% |
| CYP inhibitory promiscuity | - | 0.7831 | 78.31% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.5302 | 53.02% |
| Eye corrosion | - | 0.8302 | 83.02% |
| Eye irritation | + | 0.9219 | 92.19% |
| Skin irritation | + | 0.7292 | 72.92% |
| Skin corrosion | - | 0.9871 | 98.71% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4455 | 44.55% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.6147 | 61.47% |
| skin sensitisation | + | 0.8956 | 89.56% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.7523 | 75.23% |
| Acute Oral Toxicity (c) | III | 0.7167 | 71.67% |
| Estrogen receptor binding | - | 0.9509 | 95.09% |
| Androgen receptor binding | - | 0.5404 | 54.04% |
| Thyroid receptor binding | - | 0.8844 | 88.44% |
| Glucocorticoid receptor binding | - | 0.9120 | 91.20% |
| Aromatase binding | - | 0.8763 | 87.63% |
| PPAR gamma | - | 0.8661 | 86.61% |
| Honey bee toxicity | - | 0.8771 | 87.71% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9949 | 99.49% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.89% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.85% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.45% | 93.40% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.41% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.59% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |