(6S)-6-hydroxy-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
| Internal ID | 79c9b127-9f80-43cc-9b62-737a4283199a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tanshinones, isotanshinones, and derivatives |
| IUPAC Name | (6S)-6-hydroxy-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione |
| SMILES (Canonical) | CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)O |
| SMILES (Isomeric) | CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC[C@]4(C)O |
| InChI | InChI=1S/C18H16O4/c1-9-8-22-17-11-5-6-12-10(4-3-7-18(12,2)21)14(11)16(20)15(19)13(9)17/h5-6,8,21H,3-4,7H2,1-2H3/t18-/m0/s1 |
| InChI Key | JVRKHBLVECIWMZ-SFHVURJKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H16O4 |
| Molecular Weight | 296.30 g/mol |
| Exact Mass | 296.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 67.50 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 3.18 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (6S)-6-hydroxy-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione](https://plantaedb.com/storage/docs/compounds/2023/07/6s-6-hydroxy-16-dimethyl-89-dihydro-7h-naphtho12-g1benzofuran-1011-dione.jpg "2D Structure of (6S)-6-hydroxy-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9895 | 98.95% |
| Caco-2 | + | 0.7132 | 71.32% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7593 | 75.93% |
| OATP2B1 inhibitior | - | 0.7185 | 71.85% |
| OATP1B1 inhibitior | + | 0.8787 | 87.87% |
| OATP1B3 inhibitior | + | 0.8990 | 89.90% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7071 | 70.71% |
| BSEP inhibitior | - | 0.6540 | 65.40% |
| P-glycoprotein inhibitior | - | 0.7559 | 75.59% |
| P-glycoprotein substrate | - | 0.8764 | 87.64% |
| CYP3A4 substrate | + | 0.5955 | 59.55% |
| CYP2C9 substrate | - | 0.7974 | 79.74% |
| CYP2D6 substrate | - | 0.8210 | 82.10% |
| CYP3A4 inhibition | - | 0.7744 | 77.44% |
| CYP2C9 inhibition | - | 0.8388 | 83.88% |
| CYP2C19 inhibition | - | 0.8309 | 83.09% |
| CYP2D6 inhibition | - | 0.9464 | 94.64% |
| CYP1A2 inhibition | + | 0.5168 | 51.68% |
| CYP2C8 inhibition | - | 0.7334 | 73.34% |
| CYP inhibitory promiscuity | - | 0.9549 | 95.49% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5284 | 52.84% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | - | 0.8085 | 80.85% |
| Skin irritation | - | 0.5770 | 57.70% |
| Skin corrosion | - | 0.8332 | 83.32% |
| Ames mutagenesis | - | 0.5054 | 50.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5191 | 51.91% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6751 | 67.51% |
| skin sensitisation | - | 0.8761 | 87.61% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7588 | 75.88% |
| Acute Oral Toxicity (c) | III | 0.4112 | 41.12% |
| Estrogen receptor binding | + | 0.7258 | 72.58% |
| Androgen receptor binding | + | 0.6403 | 64.03% |
| Thyroid receptor binding | - | 0.5299 | 52.99% |
| Glucocorticoid receptor binding | + | 0.8133 | 81.33% |
| Aromatase binding | + | 0.6114 | 61.14% |
| PPAR gamma | + | 0.9110 | 91.10% |
| Honey bee toxicity | - | 0.9151 | 91.51% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9806 | 98.06% |
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 | 97.28% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.24% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.79% | 95.56% |
| CHEMBL3180 | O00748 | Carboxylesterase 2 | 94.42% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.47% | 89.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 89.46% | 85.94% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.70% | 96.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.03% | 99.23% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.74% | 96.67% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.48% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.24% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.66% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.86% | 90.71% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.50% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 56967683 |
| NPASS | NPC270476 |
| LOTUS | LTS0187816 |
| wikiData | Q105135920 |