[(1S,2S)-1,2-dimethyl-2-(4-methylcyclohexa-1,4-dien-1-yl)cyclopentyl]methyl acetate
| Internal ID | ec9a55bb-fba8-452e-8945-8215d99c8a27 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(1S,2S)-1,2-dimethyl-2-(4-methylcyclohexa-1,4-dien-1-yl)cyclopentyl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H26O2/c1-13-6-8-15(9-7-13)17(4)11-5-10-16(17,3)12-19-14(2)18/h6,9H,5,7-8,10-12H2,1-4H3/t16-,17+/m1/s1 |
| InChI Key | FJOBKNMQMMKHET-SJORKVTESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H26O2 |
| Molecular Weight | 262.40 g/mol |
| Exact Mass | 262.193280068 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.41 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(1S,2S)-1,2-dimethyl-2-(4-methylcyclohexa-1,4-dien-1-yl)cyclopentyl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1s2s-12-dimethyl-2-4-methylcyclohexa-14-dien-1-ylcyclopentylmethyl-acetate.jpg "2D Structure of [(1S,2S)-1,2-dimethyl-2-(4-methylcyclohexa-1,4-dien-1-yl)cyclopentyl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.9460 | 94.60% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7067 | 70.67% |
| OATP2B1 inhibitior | - | 0.8527 | 85.27% |
| OATP1B1 inhibitior | + | 0.9141 | 91.41% |
| OATP1B3 inhibitior | - | 0.2668 | 26.68% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.6554 | 65.54% |
| P-glycoprotein inhibitior | - | 0.8800 | 88.00% |
| P-glycoprotein substrate | - | 0.9311 | 93.11% |
| CYP3A4 substrate | + | 0.5816 | 58.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8782 | 87.82% |
| CYP3A4 inhibition | - | 0.9413 | 94.13% |
| CYP2C9 inhibition | - | 0.8614 | 86.14% |
| CYP2C19 inhibition | - | 0.7798 | 77.98% |
| CYP2D6 inhibition | - | 0.9114 | 91.14% |
| CYP1A2 inhibition | - | 0.7420 | 74.20% |
| CYP2C8 inhibition | - | 0.7067 | 70.67% |
| CYP inhibitory promiscuity | + | 0.5346 | 53.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7728 | 77.28% |
| Carcinogenicity (trinary) | Warning | 0.4800 | 48.00% |
| Eye corrosion | - | 0.9525 | 95.25% |
| Eye irritation | + | 0.5659 | 56.59% |
| Skin irritation | - | 0.5365 | 53.65% |
| Skin corrosion | - | 0.9942 | 99.42% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4222 | 42.22% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5864 | 58.64% |
| skin sensitisation | - | 0.5382 | 53.82% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.5878 | 58.78% |
| Acute Oral Toxicity (c) | III | 0.7121 | 71.21% |
| Estrogen receptor binding | - | 0.6435 | 64.35% |
| Androgen receptor binding | - | 0.5750 | 57.50% |
| Thyroid receptor binding | - | 0.6380 | 63.80% |
| Glucocorticoid receptor binding | - | 0.7193 | 71.93% |
| Aromatase binding | - | 0.6129 | 61.29% |
| PPAR gamma | - | 0.7264 | 72.64% |
| Honey bee toxicity | - | 0.9327 | 93.27% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5805 | 58.05% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 96.57% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.89% | 91.11% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 87.28% | 91.65% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.97% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.05% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.84% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.61% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.36% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 80.19% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 13894902 |
| LOTUS | LTS0148001 |
| wikiData | Q104996241 |