Npc106296
| Internal ID | 481c5c97-84ad-4d2a-a626-f1336235ca76 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tanshinones, isotanshinones, and derivatives |
| IUPAC Name | (1S)-1,6-dimethyl-1,2-dihydronaphtho[1,2-g][1]benzofuran-10,11-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-7,10H,8H2,1-2H3/t10-/m1/s1 |
| InChI Key | HARGZZNYNSYSGJ-SNVBAGLBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H14O3 |
| Molecular Weight | 278.30 g/mol |
| Exact Mass | 278.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.29 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| Npc106296 |
| 3,9-Dimethyl-2,3-dihydrophenanthro[1,2-b]furan-4,5-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9002 | 90.02% |
| Blood Brain Barrier | + | 0.5678 | 56.78% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7877 | 78.77% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.9413 | 94.13% |
| OATP1B3 inhibitior | + | 0.9712 | 97.12% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6963 | 69.63% |
| P-glycoprotein inhibitior | - | 0.6313 | 63.13% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.5955 | 59.55% |
| CYP2C9 substrate | - | 0.8134 | 81.34% |
| CYP2D6 substrate | - | 0.8183 | 81.83% |
| CYP3A4 inhibition | - | 0.8310 | 83.10% |
| CYP2C9 inhibition | + | 0.8163 | 81.63% |
| CYP2C19 inhibition | + | 0.7145 | 71.45% |
| CYP2D6 inhibition | - | 0.7503 | 75.03% |
| CYP1A2 inhibition | + | 0.9385 | 93.85% |
| CYP2C8 inhibition | - | 0.8299 | 82.99% |
| CYP inhibitory promiscuity | + | 0.8855 | 88.55% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9543 | 95.43% |
| Carcinogenicity (trinary) | Non-required | 0.5280 | 52.80% |
| Eye corrosion | - | 0.9764 | 97.64% |
| Eye irritation | - | 0.8367 | 83.67% |
| Skin irritation | - | 0.7065 | 70.65% |
| Skin corrosion | - | 0.9539 | 95.39% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5075 | 50.75% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5524 | 55.24% |
| skin sensitisation | + | 0.4773 | 47.73% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7592 | 75.92% |
| Acute Oral Toxicity (c) | III | 0.4254 | 42.54% |
| Estrogen receptor binding | + | 0.8206 | 82.06% |
| Androgen receptor binding | + | 0.7474 | 74.74% |
| Thyroid receptor binding | - | 0.6119 | 61.19% |
| Glucocorticoid receptor binding | + | 0.6995 | 69.95% |
| Aromatase binding | + | 0.5324 | 53.24% |
| PPAR gamma | - | 0.4882 | 48.82% |
| Honey bee toxicity | - | 0.9242 | 92.42% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9956 | 99.56% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase |
398 nM |
Ki |
via Super-PRED
|
| CHEMBL3180 | O00748 | Carboxylesterase 2 |
118 nM |
Ki |
via Super-PRED
|
| CHEMBL1250379 | Q15717 | ELAV-like protein 1 |
50 nM |
Ki |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.50% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.49% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.10% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.11% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.86% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.73% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.19% | 94.73% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.79% | 94.80% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.65% | 93.31% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 84.61% | 92.98% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.26% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.14% | 86.33% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.86% | 96.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.30% | 93.65% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.78% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.85% | 96.00% |
| CHEMBL4805 | Q99572 | P2X purinoceptor 7 | 80.58% | 97.50% |
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