Dehydrodanshenol A
| Internal ID | 2950964f-c804-4dbe-9f86-0acece2738a3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tanshinones, isotanshinones, and derivatives |
| IUPAC Name | (10S)-10-hydroxy-1,6-dimethyl-10-(2-oxopropyl)naphtho[1,2-g][1]benzofuran-11-one |
| SMILES (Canonical) | CC1=C2C=CC3=C(C2=CC=C1)C(C(=O)C4=C3OC=C4C)(CC(=O)C)O |
| SMILES (Isomeric) | CC1=C2C=CC3=C(C2=CC=C1)[C@](C(=O)C4=C3OC=C4C)(CC(=O)C)O |
| InChI | InChI=1S/C21H18O4/c1-11-5-4-6-15-14(11)7-8-16-18(15)21(24,9-13(3)22)20(23)17-12(2)10-25-19(16)17/h4-8,10,24H,9H2,1-3H3/t21-/m0/s1 |
| InChI Key | WJDNZDJWZBAWCP-NRFANRHFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H18O4 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 67.50 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.08 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9893 | 98.93% |
| Caco-2 | + | 0.7862 | 78.62% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6440 | 64.40% |
| OATP2B1 inhibitior | + | 0.5568 | 55.68% |
| OATP1B1 inhibitior | + | 0.8941 | 89.41% |
| OATP1B3 inhibitior | + | 0.9322 | 93.22% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8527 | 85.27% |
| P-glycoprotein inhibitior | - | 0.5126 | 51.26% |
| P-glycoprotein substrate | - | 0.7309 | 73.09% |
| CYP3A4 substrate | + | 0.6477 | 64.77% |
| CYP2C9 substrate | + | 0.5940 | 59.40% |
| CYP2D6 substrate | - | 0.8253 | 82.53% |
| CYP3A4 inhibition | - | 0.8405 | 84.05% |
| CYP2C9 inhibition | - | 0.8356 | 83.56% |
| CYP2C19 inhibition | - | 0.8987 | 89.87% |
| CYP2D6 inhibition | - | 0.9310 | 93.10% |
| CYP1A2 inhibition | - | 0.5517 | 55.17% |
| CYP2C8 inhibition | + | 0.5172 | 51.72% |
| CYP inhibitory promiscuity | - | 0.8309 | 83.09% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4768 | 47.68% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.7338 | 73.38% |
| Skin irritation | - | 0.7291 | 72.91% |
| Skin corrosion | - | 0.9318 | 93.18% |
| Ames mutagenesis | + | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5105 | 51.05% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.7677 | 76.77% |
| skin sensitisation | - | 0.7396 | 73.96% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6400 | 64.00% |
| Acute Oral Toxicity (c) | III | 0.4851 | 48.51% |
| Estrogen receptor binding | + | 0.8380 | 83.80% |
| Androgen receptor binding | + | 0.6919 | 69.19% |
| Thyroid receptor binding | + | 0.5474 | 54.74% |
| Glucocorticoid receptor binding | + | 0.7126 | 71.26% |
| Aromatase binding | + | 0.5283 | 52.83% |
| PPAR gamma | + | 0.8100 | 81.00% |
| Honey bee toxicity | - | 0.9015 | 90.15% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9458 | 94.58% |
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 | 97.97% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.40% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.48% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.65% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.45% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.84% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.09% | 99.23% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 87.00% | 93.65% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.10% | 94.80% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.67% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.45% | 94.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.08% | 96.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.43% | 98.75% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.11% | 97.28% |
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compound!
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