(2S)-2-[(1R)-4-methylcyclohex-3-en-1-yl]propanal
| Internal ID | f561f42c-18da-46d7-a4f4-76cf4bceaa1b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids |
| IUPAC Name | (2S)-2-[(1R)-4-methylcyclohex-3-en-1-yl]propanal |
| SMILES (Canonical) | CC1=CCC(CC1)C(C)C=O |
| SMILES (Isomeric) | CC1=CC[C@@H](CC1)[C@H](C)C=O |
| InChI | InChI=1S/C10H16O/c1-8-3-5-10(6-4-8)9(2)7-11/h3,7,9-10H,4-6H2,1-2H3/t9-,10+/m1/s1 |
| InChI Key | UMEJBWOWZDRULR-ZJUUUORDSA-N |
| Popularity | 0 references 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 | 2.10 |
| Atomic LogP (AlogP) | 2.57 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[(1R)-4-methylcyclohex-3-en-1-yl]propanal](https://plantaedb.com/storage/docs/compounds/2023/07/2s-2-1r-4-methylcyclohex-3-en-1-ylpropanal.jpg "2D Structure of (2S)-2-[(1R)-4-methylcyclohex-3-en-1-yl]propanal")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | + | 0.7652 | 76.52% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.4050 | 40.50% |
| OATP2B1 inhibitior | - | 0.8534 | 85.34% |
| OATP1B1 inhibitior | + | 0.9549 | 95.49% |
| OATP1B3 inhibitior | + | 0.9179 | 91.79% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.9096 | 90.96% |
| P-glycoprotein inhibitior | - | 0.9865 | 98.65% |
| P-glycoprotein substrate | - | 0.9262 | 92.62% |
| CYP3A4 substrate | - | 0.5937 | 59.37% |
| CYP2C9 substrate | - | 0.5888 | 58.88% |
| CYP2D6 substrate | - | 0.7942 | 79.42% |
| CYP3A4 inhibition | - | 0.9590 | 95.90% |
| CYP2C9 inhibition | - | 0.9456 | 94.56% |
| CYP2C19 inhibition | - | 0.9365 | 93.65% |
| CYP2D6 inhibition | - | 0.9573 | 95.73% |
| CYP1A2 inhibition | - | 0.7364 | 73.64% |
| CYP2C8 inhibition | - | 0.9566 | 95.66% |
| CYP inhibitory promiscuity | - | 0.7987 | 79.87% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Non-required | 0.5693 | 56.93% |
| Eye corrosion | + | 0.7884 | 78.84% |
| Eye irritation | + | 0.7371 | 73.71% |
| Skin irritation | + | 0.7970 | 79.70% |
| Skin corrosion | - | 0.9635 | 96.35% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6377 | 63.77% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | + | 0.9579 | 95.79% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.7894 | 78.94% |
| Estrogen receptor binding | - | 0.9524 | 95.24% |
| Androgen receptor binding | - | 0.7820 | 78.20% |
| Thyroid receptor binding | - | 0.8855 | 88.55% |
| Glucocorticoid receptor binding | - | 0.8295 | 82.95% |
| Aromatase binding | - | 0.8730 | 87.30% |
| PPAR gamma | - | 0.8567 | 85.67% |
| Honey bee toxicity | - | 0.9005 | 90.05% |
| Biodegradation | + | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9918 | 99.18% |
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 | 93.98% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.86% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.95% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.31% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.27% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.17% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.92% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.89% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.57% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.16% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 76958477 |
| NPASS | NPC286262 |
| LOTUS | LTS0160027 |
| wikiData | Q105275514 |