(3R,4aR,10aS)-3,4a-dichloro-10a-[(2E)-3,7-dimethyl-6-oxoocta-2,7-dienyl]-6,8-dihydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione
| Internal ID | 6168ba5f-1eb8-4816-b61a-ee7f8171471a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Vitamin K compounds |
| IUPAC Name | (3R,4aR,10aS)-3,4a-dichloro-10a-[(2E)-3,7-dimethyl-6-oxoocta-2,7-dienyl]-6,8-dihydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H28Cl2O6/c1-13(2)17(29)7-6-14(3)8-9-25-21(31)16-10-15(28)11-18(30)20(16)22(32)24(25,27)12-19(26)23(4,5)33-25/h8,10-11,19,28,30H,1,6-7,9,12H2,2-5H3/b14-8+/t19-,24+,25+/m1/s1 |
| InChI Key | YAMAETJPGJWVHQ-PNKDXEPVSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C25H28Cl2O6 |
| Molecular Weight | 495.40 g/mol |
| Exact Mass | 494.1262940 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 5.26 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (3R,4aR,10aS)-3,4a-dichloro-10a-[(2E)-3,7-dimethyl-6-oxoocta-2,7-dienyl]-6,8-dihydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/b2b40b00-8551-11ee-871e-49ace2dd06dd.jpg "2D Structure of (3R,4aR,10aS)-3,4a-dichloro-10a-[(2E)-3,7-dimethyl-6-oxoocta-2,7-dienyl]-6,8-dihydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9784 | 97.84% |
| Caco-2 | - | 0.6923 | 69.23% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7099 | 70.99% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8203 | 82.03% |
| OATP1B3 inhibitior | + | 0.8827 | 88.27% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9443 | 94.43% |
| P-glycoprotein inhibitior | + | 0.5741 | 57.41% |
| P-glycoprotein substrate | - | 0.6246 | 62.46% |
| CYP3A4 substrate | + | 0.6764 | 67.64% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8450 | 84.50% |
| CYP3A4 inhibition | - | 0.7545 | 75.45% |
| CYP2C9 inhibition | - | 0.6499 | 64.99% |
| CYP2C19 inhibition | - | 0.6958 | 69.58% |
| CYP2D6 inhibition | - | 0.8711 | 87.11% |
| CYP1A2 inhibition | - | 0.5546 | 55.46% |
| CYP2C8 inhibition | + | 0.7484 | 74.84% |
| CYP inhibitory promiscuity | - | 0.6075 | 60.75% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8449 | 84.49% |
| Carcinogenicity (trinary) | Non-required | 0.6756 | 67.56% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9055 | 90.55% |
| Skin irritation | - | 0.6890 | 68.90% |
| Skin corrosion | - | 0.9127 | 91.27% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3899 | 38.99% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5705 | 57.05% |
| skin sensitisation | - | 0.7592 | 75.92% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6996 | 69.96% |
| Acute Oral Toxicity (c) | III | 0.5064 | 50.64% |
| Estrogen receptor binding | + | 0.8113 | 81.13% |
| Androgen receptor binding | + | 0.7292 | 72.92% |
| Thyroid receptor binding | + | 0.7024 | 70.24% |
| Glucocorticoid receptor binding | + | 0.8316 | 83.16% |
| Aromatase binding | + | 0.8400 | 84.00% |
| PPAR gamma | + | 0.7707 | 77.07% |
| Honey bee toxicity | - | 0.6827 | 68.27% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| 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 | 99.78% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.97% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.18% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.44% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.41% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.76% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.42% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.57% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.25% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.12% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.74% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.45% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.81% | 92.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.45% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.22% | 91.07% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 86.73% | 96.09% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.94% | 85.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.37% | 95.89% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 84.89% | 92.51% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.20% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.28% | 91.19% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.20% | 89.34% |
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 | 24862050 |
| LOTUS | LTS0266163 |
| wikiData | Q105345446 |