2,5-Cuparadiene-1,4-dione
| Internal ID | bb2131b6-4ea3-4eb1-9e25-04da9de3d47b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2-methyl-5-[(1S)-1,2,2-trimethylcyclopentyl]cyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | CC1=CC(=O)C(=CC1=O)C2(CCCC2(C)C)C |
| SMILES (Isomeric) | CC1=CC(=O)C(=CC1=O)[C@]2(CCCC2(C)C)C |
| InChI | InChI=1S/C15H20O2/c1-10-8-13(17)11(9-12(10)16)15(4)7-5-6-14(15,2)3/h8-9H,5-7H2,1-4H3/t15-/m1/s1 |
| InChI Key | AOCQROFLQIRDKW-OAHLLOKOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H20O2 |
| Molecular Weight | 232.32 g/mol |
| Exact Mass | 232.146329876 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.23 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | + | 0.9345 | 93.45% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7316 | 73.16% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.9398 | 93.98% |
| OATP1B3 inhibitior | + | 0.9113 | 91.13% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.7887 | 78.87% |
| P-glycoprotein inhibitior | - | 0.9402 | 94.02% |
| P-glycoprotein substrate | - | 0.9557 | 95.57% |
| CYP3A4 substrate | - | 0.5263 | 52.63% |
| CYP2C9 substrate | - | 0.8058 | 80.58% |
| CYP2D6 substrate | - | 0.8756 | 87.56% |
| CYP3A4 inhibition | - | 0.9227 | 92.27% |
| CYP2C9 inhibition | - | 0.8417 | 84.17% |
| CYP2C19 inhibition | - | 0.7792 | 77.92% |
| CYP2D6 inhibition | - | 0.9294 | 92.94% |
| CYP1A2 inhibition | - | 0.7858 | 78.58% |
| CYP2C8 inhibition | - | 0.9782 | 97.82% |
| CYP inhibitory promiscuity | - | 0.7168 | 71.68% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5045 | 50.45% |
| Eye corrosion | - | 0.9592 | 95.92% |
| Eye irritation | + | 0.6927 | 69.27% |
| Skin irritation | + | 0.5876 | 58.76% |
| Skin corrosion | - | 0.9678 | 96.78% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4775 | 47.75% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.7427 | 74.27% |
| skin sensitisation | + | 0.8018 | 80.18% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5697 | 56.97% |
| Acute Oral Toxicity (c) | III | 0.6481 | 64.81% |
| Estrogen receptor binding | - | 0.5572 | 55.72% |
| Androgen receptor binding | + | 0.5451 | 54.51% |
| Thyroid receptor binding | - | 0.5166 | 51.66% |
| Glucocorticoid receptor binding | - | 0.7418 | 74.18% |
| Aromatase binding | - | 0.6798 | 67.98% |
| PPAR gamma | - | 0.6061 | 60.61% |
| Honey bee toxicity | - | 0.9392 | 93.92% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9889 | 98.89% |
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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.52% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.95% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.36% | 98.95% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 87.99% | 86.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.61% | 89.63% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.08% | 93.99% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.83% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.82% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.92% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 14191769 |
| LOTUS | LTS0202459 |
| wikiData | Q104915552 |