3,4a-Dichloro-6,8-dihydroxy-10a-(8-hydroxy-3,7-dimethylocta-2,6-dienyl)-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione
| Internal ID | fbf8af31-0e4d-44af-bc70-921356619bbb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Vitamin K compounds > Menaquinones |
| IUPAC Name | 3,4a-dichloro-6,8-dihydroxy-10a-(8-hydroxy-3,7-dimethylocta-2,6-dienyl)-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H30Cl2O6/c1-14(6-5-7-15(2)13-28)8-9-25-21(31)17-10-16(29)11-18(30)20(17)22(32)24(25,27)12-19(26)23(3,4)33-25/h7-8,10-11,19,28-30H,5-6,9,12-13H2,1-4H3 |
| InChI Key | ADDJEJWGIYLORW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H30Cl2O6 |
| Molecular Weight | 497.40 g/mol |
| Exact Mass | 496.1419441 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 5.05 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 3,4a-Dichloro-6,8-dihydroxy-10a-(8-hydroxy-3,7-dimethylocta-2,6-dienyl)-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/11da0700-8196-11ee-b441-51323855b81f.jpg "2D Structure of 3,4a-Dichloro-6,8-dihydroxy-10a-(8-hydroxy-3,7-dimethylocta-2,6-dienyl)-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9628 | 96.28% |
| Caco-2 | - | 0.6871 | 68.71% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7919 | 79.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8338 | 83.38% |
| OATP1B3 inhibitior | + | 0.8721 | 87.21% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9812 | 98.12% |
| P-glycoprotein inhibitior | + | 0.6152 | 61.52% |
| P-glycoprotein substrate | - | 0.6119 | 61.19% |
| CYP3A4 substrate | + | 0.6849 | 68.49% |
| CYP2C9 substrate | - | 0.6090 | 60.90% |
| CYP2D6 substrate | - | 0.8225 | 82.25% |
| CYP3A4 inhibition | - | 0.7744 | 77.44% |
| CYP2C9 inhibition | - | 0.6973 | 69.73% |
| CYP2C19 inhibition | - | 0.6862 | 68.62% |
| CYP2D6 inhibition | - | 0.8678 | 86.78% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.7023 | 70.23% |
| CYP inhibitory promiscuity | - | 0.5827 | 58.27% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8649 | 86.49% |
| Carcinogenicity (trinary) | Non-required | 0.6736 | 67.36% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9381 | 93.81% |
| Skin irritation | - | 0.6907 | 69.07% |
| Skin corrosion | - | 0.9312 | 93.12% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3699 | 36.99% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.7205 | 72.05% |
| skin sensitisation | - | 0.8408 | 84.08% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.7573 | 75.73% |
| Acute Oral Toxicity (c) | III | 0.6311 | 63.11% |
| Estrogen receptor binding | + | 0.8162 | 81.62% |
| Androgen receptor binding | + | 0.7262 | 72.62% |
| Thyroid receptor binding | + | 0.6851 | 68.51% |
| Glucocorticoid receptor binding | + | 0.8593 | 85.93% |
| Aromatase binding | + | 0.8225 | 82.25% |
| PPAR gamma | + | 0.7442 | 74.42% |
| Honey bee toxicity | - | 0.7058 | 70.58% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9954 | 99.54% |
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 | 99.68% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.82% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.76% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.15% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.18% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.05% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.10% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.89% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.47% | 96.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.55% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.23% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.86% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.72% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.13% | 90.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 84.34% | 96.12% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.23% | 89.34% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.12% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.95% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.00% | 96.38% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.91% | 91.07% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 81.88% | 92.51% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.64% | 92.94% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.01% | 85.11% |
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 | 74336641 |
| LOTUS | LTS0147821 |
| wikiData | Q103816008 |