CID 136249370
| Internal ID | 76ba43d1-4de6-46f9-89f0-56b371acb047 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | (3R,4aR,10aS)-3,4a-dichloro-10a-[[(1S,3S,6S)-3-chloro-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl]-9-diazo-6-hydroxy-2,2,7-trimethyl-3,4-dihydrobenzo[g]chromene-5,8,10-trione |
| SMILES (Canonical) | CC1=C(C2=C(C(=[N+]=[N-])C1=O)C(=O)C3(C(C2=O)(CC(C(O3)(C)C)Cl)Cl)CC4C(C(CCC4(C)O)Cl)(C)C)O |
| SMILES (Isomeric) | CC1=C(C2=C(C(=[N+]=[N-])C1=O)C(=O)[C@]3([C@@](C2=O)(C[C@H](C(O3)(C)C)Cl)Cl)C[C@@H]4[C@@](CC[C@@H](C4(C)C)Cl)(C)O)O |
| InChI | InChI=1S/C26H31Cl3N2O6/c1-11-18(32)16-15(17(31-30)19(11)33)21(35)26(9-12-22(2,3)13(27)7-8-24(12,6)36)25(29,20(16)34)10-14(28)23(4,5)37-26/h12-14,32,36H,7-10H2,1-6H3/t12-,13-,14+,24-,25-,26-/m0/s1 |
| InChI Key | DTXSUAICQAUGGW-GIXVMFRNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H31Cl3N2O6 |
| Molecular Weight | 573.90 g/mol |
| Exact Mass | 572.124770 g/mol |
| Topological Polar Surface Area (TPSA) | 103.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.23 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| A80915D |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9258 | 92.58% |
| Caco-2 | - | 0.7338 | 73.38% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7499 | 74.99% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8352 | 83.52% |
| OATP1B3 inhibitior | + | 0.9297 | 92.97% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.4699 | 46.99% |
| P-glycoprotein inhibitior | + | 0.6173 | 61.73% |
| P-glycoprotein substrate | - | 0.5256 | 52.56% |
| CYP3A4 substrate | + | 0.7150 | 71.50% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8776 | 87.76% |
| CYP3A4 inhibition | - | 0.8482 | 84.82% |
| CYP2C9 inhibition | - | 0.7494 | 74.94% |
| CYP2C19 inhibition | - | 0.7037 | 70.37% |
| CYP2D6 inhibition | - | 0.8719 | 87.19% |
| CYP1A2 inhibition | - | 0.7277 | 72.77% |
| CYP2C8 inhibition | + | 0.5915 | 59.15% |
| CYP inhibitory promiscuity | - | 0.8499 | 84.99% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.5017 | 50.17% |
| Eye corrosion | - | 0.9800 | 98.00% |
| Eye irritation | - | 0.9102 | 91.02% |
| Skin irritation | - | 0.7103 | 71.03% |
| Skin corrosion | - | 0.9094 | 90.94% |
| Ames mutagenesis | + | 0.6076 | 60.76% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6996 | 69.96% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.6277 | 62.77% |
| skin sensitisation | - | 0.8093 | 80.93% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.6837 | 68.37% |
| Acute Oral Toxicity (c) | III | 0.5812 | 58.12% |
| Estrogen receptor binding | + | 0.7666 | 76.66% |
| Androgen receptor binding | + | 0.6970 | 69.70% |
| Thyroid receptor binding | + | 0.6320 | 63.20% |
| Glucocorticoid receptor binding | + | 0.7904 | 79.04% |
| Aromatase binding | + | 0.8138 | 81.38% |
| PPAR gamma | + | 0.7580 | 75.80% |
| Honey bee toxicity | - | 0.7146 | 71.46% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.7250 | 72.50% |
| Fish aquatic toxicity | + | 0.9870 | 98.70% |
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 | 96.42% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.61% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.33% | 97.25% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.48% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.73% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.71% | 96.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.84% | 93.04% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.65% | 94.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.26% | 92.94% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.75% | 97.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.99% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.99% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.89% | 89.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.80% | 95.38% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.60% | 90.08% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.38% | 94.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 83.21% | 92.68% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.20% | 90.93% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.81% | 91.71% |
| CHEMBL240 | Q12809 | HERG | 81.80% | 89.76% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.49% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.32% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.59% | 99.23% |
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 | 136249370 |
| LOTUS | LTS0185662 |
| wikiData | Q77281472 |