(2S,10R)-5,10,12-trihydroxy-2,8,8,10-tetramethyl-1,2-dihydronaphtho[7,6-f]isochromene-4,9,11-trione
| Internal ID | 77b84808-ff28-4ffd-969a-af6c4e9f8ff3 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | (2S,10R)-5,10,12-trihydroxy-2,8,8,10-tetramethyl-1,2-dihydronaphtho[7,6-f]isochromene-4,9,11-trione |
| SMILES (Canonical) | CC1CC2=C(C(=CC3=CC4=C(C(=C23)O)C(=O)C(C(=O)C4(C)C)(C)O)O)C(=O)O1 |
| SMILES (Isomeric) | C[C@H]1CC2=C(C(=CC3=CC4=C(C(=C23)O)C(=O)[C@](C(=O)C4(C)C)(C)O)O)C(=O)O1 |
| InChI | InChI=1S/C21H20O7/c1-8-5-10-13-9(7-12(22)14(10)18(25)28-8)6-11-15(16(13)23)17(24)21(4,27)19(26)20(11,2)3/h6-8,22-23,27H,5H2,1-4H3/t8-,21-/m0/s1 |
| InChI Key | HWTCLZDFHWHYSX-PPRQPISWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H20O7 |
| Molecular Weight | 384.40 g/mol |
| Exact Mass | 384.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 2.15 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (2S,10R)-5,10,12-trihydroxy-2,8,8,10-tetramethyl-1,2-dihydronaphtho[7,6-f]isochromene-4,9,11-trione](https://plantaedb.com/storage/docs/compounds/2023/11/2s10r-51012-trihydroxy-28810-tetramethyl-12-dihydronaphtho76-fisochromene-4911-trione.jpg "2D Structure of (2S,10R)-5,10,12-trihydroxy-2,8,8,10-tetramethyl-1,2-dihydronaphtho[7,6-f]isochromene-4,9,11-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8931 | 89.31% |
| Caco-2 | + | 0.5584 | 55.84% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7400 | 74.00% |
| OATP2B1 inhibitior | - | 0.7132 | 71.32% |
| OATP1B1 inhibitior | + | 0.7984 | 79.84% |
| OATP1B3 inhibitior | + | 0.9576 | 95.76% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8019 | 80.19% |
| P-glycoprotein inhibitior | - | 0.7709 | 77.09% |
| P-glycoprotein substrate | - | 0.6988 | 69.88% |
| CYP3A4 substrate | + | 0.6046 | 60.46% |
| CYP2C9 substrate | + | 0.6190 | 61.90% |
| CYP2D6 substrate | - | 0.8569 | 85.69% |
| CYP3A4 inhibition | - | 0.9076 | 90.76% |
| CYP2C9 inhibition | - | 0.6823 | 68.23% |
| CYP2C19 inhibition | - | 0.9012 | 90.12% |
| CYP2D6 inhibition | - | 0.8679 | 86.79% |
| CYP1A2 inhibition | + | 0.5698 | 56.98% |
| CYP2C8 inhibition | - | 0.7043 | 70.43% |
| CYP inhibitory promiscuity | - | 0.9199 | 91.99% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5805 | 58.05% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.7236 | 72.36% |
| Skin irritation | - | 0.7452 | 74.52% |
| Skin corrosion | - | 0.9193 | 91.93% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5816 | 58.16% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5300 | 53.00% |
| skin sensitisation | - | 0.8642 | 86.42% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.4550 | 45.50% |
| Acute Oral Toxicity (c) | III | 0.5040 | 50.40% |
| Estrogen receptor binding | + | 0.7397 | 73.97% |
| Androgen receptor binding | + | 0.6856 | 68.56% |
| Thyroid receptor binding | + | 0.5267 | 52.67% |
| Glucocorticoid receptor binding | + | 0.7065 | 70.65% |
| Aromatase binding | + | 0.6169 | 61.69% |
| PPAR gamma | + | 0.6844 | 68.44% |
| Honey bee toxicity | - | 0.8717 | 87.17% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9784 | 97.84% |
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 | 99.57% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.94% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.49% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.53% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.05% | 89.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 90.17% | 85.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.54% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.46% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.31% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.17% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.09% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.46% | 92.94% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.60% | 93.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.43% | 94.45% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.81% | 82.38% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.78% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.61% | 95.89% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.57% | 93.99% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.03% | 99.15% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162986886 |
| LOTUS | LTS0177493 |
| wikiData | Q105034816 |