(3aR,6aS)-2',6'-dimethoxy-3a-[(4-methoxyphenyl)methyl]-6a-(methylamino)spiro[3,6-dihydro-1H-furo[2,3-d]imidazole-5,4'-cyclohexa-2,5-diene]-1',2-dione
| Internal ID | 5ff7b7e2-3cd1-4341-8561-97de3af90903 |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | (3aR,6aS)-2',6'-dimethoxy-3a-[(4-methoxyphenyl)methyl]-6a-(methylamino)spiro[3,6-dihydro-1H-furo[2,3-d]imidazole-5,4'-cyclohexa-2,5-diene]-1',2-dione |
| SMILES (Canonical) | CNC12CC3(C=C(C(=O)C(=C3)OC)OC)OC1(NC(=O)N2)CC4=CC=C(C=C4)OC |
| SMILES (Isomeric) | CN[C@]12CC3(C=C(C(=O)C(=C3)OC)OC)O[C@]1(NC(=O)N2)CC4=CC=C(C=C4)OC |
| InChI | InChI=1S/C21H25N3O6/c1-22-20-12-19(10-15(28-3)17(25)16(11-19)29-4)30-21(20,24-18(26)23-20)9-13-5-7-14(27-2)8-6-13/h5-8,10-11,22H,9,12H2,1-4H3,(H2,23,24,26)/t20-,21+/m0/s1 |
| InChI Key | DKEPKJBLWYCAAD-LEWJYISDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H25N3O6 |
| Molecular Weight | 415.40 g/mol |
| Exact Mass | 415.17433553 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 0.96 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (3aR,6aS)-2',6'-dimethoxy-3a-[(4-methoxyphenyl)methyl]-6a-(methylamino)spiro[3,6-dihydro-1H-furo[2,3-d]imidazole-5,4'-cyclohexa-2,5-diene]-1',2-dione](https://plantaedb.com/storage/docs/compounds/2023/11/debb6720-84da-11ee-b156-7f4620930954.jpg "2D Structure of (3aR,6aS)-2',6'-dimethoxy-3a-[(4-methoxyphenyl)methyl]-6a-(methylamino)spiro[3,6-dihydro-1H-furo[2,3-d]imidazole-5,4'-cyclohexa-2,5-diene]-1',2-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9782 | 97.82% |
| Caco-2 | - | 0.5274 | 52.74% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.3860 | 38.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9271 | 92.71% |
| OATP1B3 inhibitior | + | 0.9367 | 93.67% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6887 | 68.87% |
| P-glycoprotein inhibitior | + | 0.6496 | 64.96% |
| P-glycoprotein substrate | - | 0.6260 | 62.60% |
| CYP3A4 substrate | + | 0.5938 | 59.38% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7684 | 76.84% |
| CYP3A4 inhibition | - | 0.5937 | 59.37% |
| CYP2C9 inhibition | - | 0.7933 | 79.33% |
| CYP2C19 inhibition | - | 0.7566 | 75.66% |
| CYP2D6 inhibition | - | 0.8797 | 87.97% |
| CYP1A2 inhibition | - | 0.8162 | 81.62% |
| CYP2C8 inhibition | - | 0.6028 | 60.28% |
| CYP inhibitory promiscuity | - | 0.5452 | 54.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5818 | 58.18% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.9829 | 98.29% |
| Skin irritation | - | 0.7719 | 77.19% |
| Skin corrosion | - | 0.9269 | 92.69% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7752 | 77.52% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5612 | 56.12% |
| skin sensitisation | - | 0.8482 | 84.82% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.6066 | 60.66% |
| Acute Oral Toxicity (c) | III | 0.5718 | 57.18% |
| Estrogen receptor binding | + | 0.8146 | 81.46% |
| Androgen receptor binding | + | 0.7156 | 71.56% |
| Thyroid receptor binding | + | 0.7288 | 72.88% |
| Glucocorticoid receptor binding | - | 0.5323 | 53.23% |
| Aromatase binding | - | 0.4877 | 48.77% |
| PPAR gamma | + | 0.7391 | 73.91% |
| Honey bee toxicity | - | 0.7547 | 75.47% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9304 | 93.04% |
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 |
|---|---|---|---|---|
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.57% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.37% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.25% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.19% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.96% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.72% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.49% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.99% | 94.45% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 89.48% | 90.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.07% | 97.09% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 88.43% | 94.66% |
| CHEMBL240 | Q12809 | HERG | 86.72% | 89.76% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.09% | 93.99% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.80% | 96.95% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.70% | 92.29% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.47% | 97.14% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.21% | 92.88% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.20% | 98.75% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.98% | 97.28% |
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 | 54578059 |
| LOTUS | LTS0026606 |
| wikiData | Q104983136 |