Methyl 4-(6-methylhepta-2,5-dien-2-yl)-5-(2-methyl-5-oxocyclopent-3-en-1-yl)cyclopentene-1-carboxylate
| Internal ID | 30c7170a-257d-4697-af75-aaa4798d2cff |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | methyl 4-(6-methylhepta-2,5-dien-2-yl)-5-(2-methyl-5-oxocyclopent-3-en-1-yl)cyclopentene-1-carboxylate |
| SMILES (Canonical) | CC1C=CC(=O)C1C2C(CC=C2C(=O)OC)C(=CCC=C(C)C)C |
| SMILES (Isomeric) | CC1C=CC(=O)C1C2C(CC=C2C(=O)OC)C(=CCC=C(C)C)C |
| InChI | InChI=1S/C21H28O3/c1-13(2)7-6-8-14(3)16-10-11-17(21(23)24-5)20(16)19-15(4)9-12-18(19)22/h7-9,11-12,15-16,19-20H,6,10H2,1-5H3 |
| InChI Key | RQRBUFOWUWHSOT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O3 |
| Molecular Weight | 328.40 g/mol |
| Exact Mass | 328.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.42 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9963 | 99.63% |
| Caco-2 | + | 0.7645 | 76.45% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8772 | 87.72% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8883 | 88.83% |
| OATP1B3 inhibitior | + | 0.9112 | 91.12% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7197 | 71.97% |
| P-glycoprotein inhibitior | + | 0.5785 | 57.85% |
| P-glycoprotein substrate | - | 0.5531 | 55.31% |
| CYP3A4 substrate | + | 0.5883 | 58.83% |
| CYP2C9 substrate | - | 0.7939 | 79.39% |
| CYP2D6 substrate | - | 0.9082 | 90.82% |
| CYP3A4 inhibition | - | 0.9747 | 97.47% |
| CYP2C9 inhibition | - | 0.8020 | 80.20% |
| CYP2C19 inhibition | - | 0.7635 | 76.35% |
| CYP2D6 inhibition | - | 0.9224 | 92.24% |
| CYP1A2 inhibition | - | 0.8389 | 83.89% |
| CYP2C8 inhibition | - | 0.8108 | 81.08% |
| CYP inhibitory promiscuity | - | 0.6719 | 67.19% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7267 | 72.67% |
| Carcinogenicity (trinary) | Non-required | 0.6491 | 64.91% |
| Eye corrosion | - | 0.9199 | 91.99% |
| Eye irritation | - | 0.9500 | 95.00% |
| Skin irritation | - | 0.6855 | 68.55% |
| Skin corrosion | - | 0.9733 | 97.33% |
| Ames mutagenesis | - | 0.7254 | 72.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7630 | 76.30% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6316 | 63.16% |
| skin sensitisation | - | 0.5943 | 59.43% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6943 | 69.43% |
| Acute Oral Toxicity (c) | III | 0.7382 | 73.82% |
| Estrogen receptor binding | - | 0.5837 | 58.37% |
| Androgen receptor binding | - | 0.5412 | 54.12% |
| Thyroid receptor binding | - | 0.5442 | 54.42% |
| Glucocorticoid receptor binding | + | 0.6484 | 64.84% |
| Aromatase binding | - | 0.6376 | 63.76% |
| PPAR gamma | - | 0.5278 | 52.78% |
| Honey bee toxicity | - | 0.8109 | 81.09% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9848 | 98.48% |
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 | 98.00% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.29% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.06% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.96% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.13% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.11% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.99% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.41% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.87% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.21% | 90.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.87% | 94.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.47% | 99.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.16% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74052023 |
| LOTUS | LTS0224551 |
| wikiData | Q105243524 |