(1R)-1,6,6-trimethyl-1,2,6,7,8,9-hexahydrophenanthro[1,2-b]furan-10,11(3aH,11aH)-dione
| Internal ID | fa08fc7a-5da9-4eeb-a694-62a9a9bf19ec |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tanshinones, isotanshinones, and derivatives |
| IUPAC Name | (1R)-1,6,6-trimethyl-2,3a,7,8,9,11a-hexahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione |
| SMILES (Canonical) | CC1COC2C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C |
| SMILES (Isomeric) | C[C@H]1COC2C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C |
| InChI | InChI=1S/C19H22O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,10,14,18H,4-5,8-9H2,1-3H3/t10-,14?,18?/m0/s1 |
| InChI Key | IJSBKZLSTIFYIE-FPKDZHNTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H22O3 |
| Molecular Weight | 298.40 g/mol |
| Exact Mass | 298.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.39 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| Cryptonshinone,(S) |
| CHEMBL4573182 |
| (1R)-1,6,6-trimethyl-1,2,3a,6,7,8,9,11a-octahydrophenanthro[1,2-b]furan-10,11-dione |
![2D Structure of (1R)-1,6,6-trimethyl-1,2,6,7,8,9-hexahydrophenanthro[1,2-b]furan-10,11(3aH,11aH)-dione](https://plantaedb.com/storage/docs/compounds/2023/07/1r-166-trimethyl-126789-hexahydrophenanthro12-bfuran-10113ah11ah-dione.jpg "2D Structure of (1R)-1,6,6-trimethyl-1,2,6,7,8,9-hexahydrophenanthro[1,2-b]furan-10,11(3aH,11aH)-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.8440 | 84.40% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7724 | 77.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8662 | 86.62% |
| OATP1B3 inhibitior | + | 0.9697 | 96.97% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.5766 | 57.66% |
| P-glycoprotein inhibitior | - | 0.7141 | 71.41% |
| P-glycoprotein substrate | - | 0.7653 | 76.53% |
| CYP3A4 substrate | + | 0.6154 | 61.54% |
| CYP2C9 substrate | - | 0.7979 | 79.79% |
| CYP2D6 substrate | - | 0.8121 | 81.21% |
| CYP3A4 inhibition | - | 0.9264 | 92.64% |
| CYP2C9 inhibition | + | 0.6046 | 60.46% |
| CYP2C19 inhibition | - | 0.5350 | 53.50% |
| CYP2D6 inhibition | - | 0.9082 | 90.82% |
| CYP1A2 inhibition | + | 0.6681 | 66.81% |
| CYP2C8 inhibition | - | 0.6484 | 64.84% |
| CYP inhibitory promiscuity | - | 0.7537 | 75.37% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5607 | 56.07% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.9256 | 92.56% |
| Skin irritation | - | 0.7359 | 73.59% |
| Skin corrosion | - | 0.9024 | 90.24% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7330 | 73.30% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5468 | 54.68% |
| skin sensitisation | - | 0.7218 | 72.18% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6852 | 68.52% |
| Acute Oral Toxicity (c) | III | 0.6259 | 62.59% |
| Estrogen receptor binding | + | 0.8053 | 80.53% |
| Androgen receptor binding | + | 0.6808 | 68.08% |
| Thyroid receptor binding | - | 0.5254 | 52.54% |
| Glucocorticoid receptor binding | + | 0.5931 | 59.31% |
| Aromatase binding | - | 0.7654 | 76.54% |
| PPAR gamma | + | 0.6780 | 67.80% |
| Honey bee toxicity | - | 0.8639 | 86.39% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9874 | 98.74% |
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 | 97.26% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.66% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.98% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.32% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.57% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.77% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.07% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.36% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.20% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.09% | 91.49% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.33% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.00% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.82% | 95.89% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.80% | 96.00% |
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