(3aS,6R,6aR)-2-amino-3a,6a-dihydroxy-6-(4-methoxyphenyl)-3-methylspiro[4,6-dihydrocyclopenta[d]imidazole-5,4'-cyclohexa-2,5-diene]-1'-one
| Internal ID | a5de7c3d-3feb-404f-b1e0-293420e37160 |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | (3aS,6R,6aR)-2-amino-3a,6a-dihydroxy-6-(4-methoxyphenyl)-3-methylspiro[4,6-dihydrocyclopenta[d]imidazole-5,4'-cyclohexa-2,5-diene]-1'-one |
| SMILES (Canonical) | CN1C(=NC2(C1(CC3(C2C4=CC=C(C=C4)OC)C=CC(=O)C=C3)O)O)N |
| SMILES (Isomeric) | CN1C(=N[C@@]2([C@]1(CC3([C@H]2C4=CC=C(C=C4)OC)C=CC(=O)C=C3)O)O)N |
| InChI | InChI=1S/C19H21N3O4/c1-22-16(20)21-19(25)15(12-3-5-14(26-2)6-4-12)17(11-18(19,22)24)9-7-13(23)8-10-17/h3-10,15,24-25H,11H2,1-2H3,(H2,20,21)/t15-,18+,19-/m1/s1 |
| InChI Key | OWRWJUULTJMLFO-AYOQOUSVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H21N3O4 |
| Molecular Weight | 355.40 g/mol |
| Exact Mass | 355.15320616 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 0.50 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (3aS,6R,6aR)-2-amino-3a,6a-dihydroxy-6-(4-methoxyphenyl)-3-methylspiro[4,6-dihydrocyclopenta[d]imidazole-5,4'-cyclohexa-2,5-diene]-1'-one](https://plantaedb.com/storage/docs/compounds/2023/11/99423380-83bc-11ee-9193-ebbd8ded3db4.jpg "2D Structure of (3aS,6R,6aR)-2-amino-3a,6a-dihydroxy-6-(4-methoxyphenyl)-3-methylspiro[4,6-dihydrocyclopenta[d]imidazole-5,4'-cyclohexa-2,5-diene]-1'-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9231 | 92.31% |
| Caco-2 | - | 0.6498 | 64.98% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.4104 | 41.04% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.9241 | 92.41% |
| OATP1B3 inhibitior | + | 0.9401 | 94.01% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8279 | 82.79% |
| BSEP inhibitior | - | 0.5296 | 52.96% |
| P-glycoprotein inhibitior | - | 0.6135 | 61.35% |
| P-glycoprotein substrate | - | 0.6169 | 61.69% |
| CYP3A4 substrate | + | 0.6175 | 61.75% |
| CYP2C9 substrate | - | 0.7970 | 79.70% |
| CYP2D6 substrate | - | 0.7853 | 78.53% |
| CYP3A4 inhibition | - | 0.7733 | 77.33% |
| CYP2C9 inhibition | - | 0.8256 | 82.56% |
| CYP2C19 inhibition | - | 0.7622 | 76.22% |
| CYP2D6 inhibition | - | 0.8433 | 84.33% |
| CYP1A2 inhibition | - | 0.7866 | 78.66% |
| CYP2C8 inhibition | - | 0.8470 | 84.70% |
| CYP inhibitory promiscuity | - | 0.9126 | 91.26% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5546 | 55.46% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.9832 | 98.32% |
| Skin irritation | - | 0.7692 | 76.92% |
| Skin corrosion | - | 0.9245 | 92.45% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3932 | 39.32% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5178 | 51.78% |
| skin sensitisation | - | 0.8303 | 83.03% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.5803 | 58.03% |
| Acute Oral Toxicity (c) | III | 0.5880 | 58.80% |
| Estrogen receptor binding | + | 0.8972 | 89.72% |
| Androgen receptor binding | + | 0.6738 | 67.38% |
| Thyroid receptor binding | + | 0.7840 | 78.40% |
| Glucocorticoid receptor binding | + | 0.6568 | 65.68% |
| Aromatase binding | + | 0.8232 | 82.32% |
| PPAR gamma | + | 0.6627 | 66.27% |
| Honey bee toxicity | - | 0.9470 | 94.70% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.6818 | 68.18% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.07% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.86% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.37% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.09% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.90% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.29% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.53% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.56% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.39% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.45% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.12% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.37% | 99.23% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.36% | 94.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162922462 |
| LOTUS | LTS0204378 |
| wikiData | Q105202242 |