CJ-12,371
| Internal ID | 823da340-bba6-4b87-a6d5-b0715d0010e7 |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | (1S)-spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1,8-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H16O4/c21-14-7-3-6-13-19(14)15(22)10-11-20(13)23-16-8-1-4-12-5-2-9-17(24-20)18(12)16/h1-9,15,21-22H,10-11H2/t15-/m0/s1 |
| InChI Key | VPWWOWTXVIXWBW-HNNXBMFYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C20H16O4 |
| Molecular Weight | 320.30 g/mol |
| Exact Mass | 320.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.00 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| CHEMBL455963 |
| CJ-12,371 |
| (1S)-Spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1,8-diol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7064 | 70.64% |
| Caco-2 | + | 0.5385 | 53.85% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6800 | 68.00% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.9475 | 94.75% |
| OATP1B3 inhibitior | + | 0.8849 | 88.49% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8821 | 88.21% |
| BSEP inhibitior | + | 0.5929 | 59.29% |
| P-glycoprotein inhibitior | - | 0.6983 | 69.83% |
| P-glycoprotein substrate | - | 0.8671 | 86.71% |
| CYP3A4 substrate | + | 0.5109 | 51.09% |
| CYP2C9 substrate | - | 0.7817 | 78.17% |
| CYP2D6 substrate | + | 0.3652 | 36.52% |
| CYP3A4 inhibition | - | 0.8592 | 85.92% |
| CYP2C9 inhibition | - | 0.7400 | 74.00% |
| CYP2C19 inhibition | - | 0.6240 | 62.40% |
| CYP2D6 inhibition | - | 0.8447 | 84.47% |
| CYP1A2 inhibition | - | 0.7681 | 76.81% |
| CYP2C8 inhibition | - | 0.6700 | 67.00% |
| CYP inhibitory promiscuity | - | 0.9306 | 93.06% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5302 | 53.02% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | + | 0.5725 | 57.25% |
| Skin irritation | - | 0.6522 | 65.22% |
| Skin corrosion | - | 0.9163 | 91.63% |
| Ames mutagenesis | + | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3967 | 39.67% |
| Micronuclear | - | 0.5141 | 51.41% |
| Hepatotoxicity | + | 0.5028 | 50.28% |
| skin sensitisation | - | 0.7949 | 79.49% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.5519 | 55.19% |
| Acute Oral Toxicity (c) | III | 0.5482 | 54.82% |
| Estrogen receptor binding | + | 0.8837 | 88.37% |
| Androgen receptor binding | + | 0.5796 | 57.96% |
| Thyroid receptor binding | + | 0.6647 | 66.47% |
| Glucocorticoid receptor binding | - | 0.5211 | 52.11% |
| Aromatase binding | + | 0.7672 | 76.72% |
| PPAR gamma | + | 0.8935 | 89.35% |
| Honey bee toxicity | - | 0.8906 | 89.06% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.4751 | 47.51% |
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 | 98.32% | 91.11% |
| CHEMBL240 | Q12809 | HERG | 98.14% | 89.76% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.04% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.53% | 94.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.11% | 92.94% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.43% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.18% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.14% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.62% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.43% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.74% | 95.56% |
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 | 487653 |
| LOTUS | LTS0145944 |
| wikiData | Q75065013 |