3,4a-Dichloro-10a-[(3-chloro-2,2-dimethyl-6-methylidenecyclohexyl)methyl]-9-diazo-6-hydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,8,10-trione
| Internal ID | d41d9ed0-9d62-4b10-9cfb-22a27eb319b1 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | 3,4a-dichloro-10a-[(3-chloro-2,2-dimethyl-6-methylidenecyclohexyl)methyl]-9-diazo-6-hydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,8,10-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H27Cl3N2O5/c1-11-6-7-15(26)22(2,3)12(11)9-25-21(34)18-17(13(31)8-14(32)19(18)30-29)20(33)24(25,28)10-16(27)23(4,5)35-25/h8,12,15-16,31H,1,6-7,9-10H2,2-5H3 |
| InChI Key | HYDZZTKLIACTQZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H27Cl3N2O5 |
| Molecular Weight | 541.80 g/mol |
| Exact Mass | 540.098555 g/mol |
| Topological Polar Surface Area (TPSA) | 82.70 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.64 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 3,4a-Dichloro-10a-[(3-chloro-2,2-dimethyl-6-methylidenecyclohexyl)methyl]-9-diazo-6-hydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,8,10-trione](https://plantaedb.com/storage/docs/compounds/2023/11/58fa62a0-8484-11ee-b6a9-bb885261acfa.jpg "2D Structure of 3,4a-Dichloro-10a-[(3-chloro-2,2-dimethyl-6-methylidenecyclohexyl)methyl]-9-diazo-6-hydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,8,10-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8917 | 89.17% |
| Caco-2 | - | 0.7170 | 71.70% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7671 | 76.71% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.8174 | 81.74% |
| OATP1B3 inhibitior | + | 0.9231 | 92.31% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.5677 | 56.77% |
| P-glycoprotein inhibitior | + | 0.6241 | 62.41% |
| P-glycoprotein substrate | - | 0.5607 | 56.07% |
| CYP3A4 substrate | + | 0.7121 | 71.21% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8749 | 87.49% |
| CYP3A4 inhibition | - | 0.8194 | 81.94% |
| CYP2C9 inhibition | - | 0.7332 | 73.32% |
| CYP2C19 inhibition | - | 0.6895 | 68.95% |
| CYP2D6 inhibition | - | 0.8625 | 86.25% |
| CYP1A2 inhibition | - | 0.6854 | 68.54% |
| CYP2C8 inhibition | + | 0.6816 | 68.16% |
| CYP inhibitory promiscuity | - | 0.8445 | 84.45% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.5148 | 51.48% |
| Eye corrosion | - | 0.9781 | 97.81% |
| Eye irritation | - | 0.9250 | 92.50% |
| Skin irritation | - | 0.7117 | 71.17% |
| Skin corrosion | - | 0.9060 | 90.60% |
| Ames mutagenesis | + | 0.5930 | 59.30% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3752 | 37.52% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.6278 | 62.78% |
| skin sensitisation | - | 0.8009 | 80.09% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5714 | 57.14% |
| Acute Oral Toxicity (c) | III | 0.6000 | 60.00% |
| Estrogen receptor binding | + | 0.7091 | 70.91% |
| Androgen receptor binding | + | 0.7478 | 74.78% |
| Thyroid receptor binding | + | 0.6672 | 66.72% |
| Glucocorticoid receptor binding | + | 0.7849 | 78.49% |
| Aromatase binding | + | 0.7788 | 77.88% |
| PPAR gamma | + | 0.7200 | 72.00% |
| Honey bee toxicity | - | 0.6886 | 68.86% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9890 | 98.90% |
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 | 98.98% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.18% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.97% | 97.25% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.92% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.43% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.86% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.17% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.91% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.51% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.24% | 89.63% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.66% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.17% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.57% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.30% | 92.94% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.93% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.75% | 89.00% |
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 | 163189299 |
| LOTUS | LTS0145993 |
| wikiData | Q104168511 |