3-Chloro-2-(5,9-dimethyl-2-propan-2-ylidenedeca-4,8-dienyl)-2,5,7-trihydroxy-3-methylnaphthalene-1,4-dione
| Internal ID | 9a87e097-bca3-4a97-ab29-7abbe018e7e2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Vitamin K compounds |
| IUPAC Name | 3-chloro-2-(5,9-dimethyl-2-propan-2-ylidenedeca-4,8-dienyl)-2,5,7-trihydroxy-3-methylnaphthalene-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H33ClO5/c1-15(2)8-7-9-17(5)10-11-18(16(3)4)14-26(32)23(30)20-12-19(28)13-21(29)22(20)24(31)25(26,6)27/h8,10,12-13,28-29,32H,7,9,11,14H2,1-6H3 |
| InChI Key | UUMRLFAHEFYGJM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H33ClO5 |
| Molecular Weight | 461.00 g/mol |
| Exact Mass | 460.2016518 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 6.01 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9904 | 99.04% |
| Caco-2 | - | 0.6355 | 63.55% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7810 | 78.10% |
| OATP2B1 inhibitior | - | 0.7168 | 71.68% |
| OATP1B1 inhibitior | + | 0.8319 | 83.19% |
| OATP1B3 inhibitior | + | 0.8564 | 85.64% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8677 | 86.77% |
| P-glycoprotein inhibitior | - | 0.4915 | 49.15% |
| P-glycoprotein substrate | - | 0.7242 | 72.42% |
| CYP3A4 substrate | + | 0.6593 | 65.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8262 | 82.62% |
| CYP3A4 inhibition | - | 0.7476 | 74.76% |
| CYP2C9 inhibition | - | 0.6338 | 63.38% |
| CYP2C19 inhibition | - | 0.7003 | 70.03% |
| CYP2D6 inhibition | - | 0.8713 | 87.13% |
| CYP1A2 inhibition | - | 0.6283 | 62.83% |
| CYP2C8 inhibition | + | 0.5528 | 55.28% |
| CYP inhibitory promiscuity | - | 0.5937 | 59.37% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8549 | 85.49% |
| Carcinogenicity (trinary) | Non-required | 0.6595 | 65.95% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.8780 | 87.80% |
| Skin irritation | - | 0.5746 | 57.46% |
| Skin corrosion | - | 0.9278 | 92.78% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7565 | 75.65% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7518 | 75.18% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.8260 | 82.60% |
| Acute Oral Toxicity (c) | III | 0.5887 | 58.87% |
| Estrogen receptor binding | + | 0.8383 | 83.83% |
| Androgen receptor binding | + | 0.7470 | 74.70% |
| Thyroid receptor binding | + | 0.6864 | 68.64% |
| Glucocorticoid receptor binding | + | 0.8038 | 80.38% |
| Aromatase binding | + | 0.7684 | 76.84% |
| PPAR gamma | + | 0.7842 | 78.42% |
| Honey bee toxicity | - | 0.7378 | 73.78% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.00% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.62% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.27% | 90.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 93.18% | 96.12% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.52% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.09% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.28% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.92% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.22% | 96.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.12% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.88% | 94.45% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.56% | 92.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.23% | 89.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.94% | 85.00% |
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 | 72682250 |
| LOTUS | LTS0018200 |
| wikiData | Q77422511 |