11-Hydroxy-2',10-dimethoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexane]-1'-one
| Internal ID | 8a842ffd-a569-4a0b-ad3c-9d2c379c73a8 |
| Taxonomy | Benzenoids > Indanes > Indan-1-spirocyclohexanes |
| IUPAC Name | 11-hydroxy-2',10-dimethoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexane]-1'-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H25NO4/c1-20-7-5-11-8-14(23-2)18(22)17-16(11)12(20)9-19(17)6-4-13(21)15(10-19)24-3/h8,12,15,22H,4-7,9-10H2,1-3H3 |
| InChI Key | URYIHIIOFWGCIU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H25NO4 |
| Molecular Weight | 331.40 g/mol |
| Exact Mass | 331.17835828 g/mol |
| Topological Polar Surface Area (TPSA) | 59.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.34 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 11-Hydroxy-2',10-dimethoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexane]-1'-one](https://plantaedb.com/storage/docs/compounds/2023/11/cd9f9b20-85fd-11ee-88d4-e741e55ce809.jpg "2D Structure of 11-Hydroxy-2',10-dimethoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexane]-1'-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9259 | 92.59% |
| Caco-2 | + | 0.8228 | 82.28% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5938 | 59.38% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.9252 | 92.52% |
| OATP1B3 inhibitior | + | 0.9416 | 94.16% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.7003 | 70.03% |
| P-glycoprotein inhibitior | - | 0.8706 | 87.06% |
| P-glycoprotein substrate | + | 0.5248 | 52.48% |
| CYP3A4 substrate | + | 0.6721 | 67.21% |
| CYP2C9 substrate | - | 0.8051 | 80.51% |
| CYP2D6 substrate | + | 0.6165 | 61.65% |
| CYP3A4 inhibition | - | 0.6718 | 67.18% |
| CYP2C9 inhibition | - | 0.8785 | 87.85% |
| CYP2C19 inhibition | - | 0.8957 | 89.57% |
| CYP2D6 inhibition | + | 0.6837 | 68.37% |
| CYP1A2 inhibition | - | 0.7279 | 72.79% |
| CYP2C8 inhibition | - | 0.8528 | 85.28% |
| CYP inhibitory promiscuity | - | 0.9321 | 93.21% |
| UGT catelyzed | + | 0.6362 | 63.62% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6704 | 67.04% |
| Eye corrosion | - | 0.9934 | 99.34% |
| Eye irritation | - | 0.9163 | 91.63% |
| Skin irritation | - | 0.7741 | 77.41% |
| Skin corrosion | - | 0.9423 | 94.23% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5606 | 56.06% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.8027 | 80.27% |
| skin sensitisation | - | 0.8945 | 89.45% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.8252 | 82.52% |
| Acute Oral Toxicity (c) | III | 0.6747 | 67.47% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | + | 0.6073 | 60.73% |
| Thyroid receptor binding | - | 0.5675 | 56.75% |
| Glucocorticoid receptor binding | + | 0.5824 | 58.24% |
| Aromatase binding | - | 0.7501 | 75.01% |
| PPAR gamma | + | 0.5444 | 54.44% |
| Honey bee toxicity | - | 0.8002 | 80.02% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8013 | 80.13% |
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 | 99.13% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.54% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.74% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 95.35% | 93.40% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 94.38% | 95.62% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 93.70% | 91.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.53% | 98.95% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 93.04% | 91.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.21% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.57% | 96.38% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.23% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.88% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.87% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.41% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.21% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.74% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.75% | 99.23% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 83.45% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.28% | 86.33% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.26% | 82.38% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.72% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.32% | 96.77% |
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 | 13820704 |
| LOTUS | LTS0020952 |
| wikiData | Q105278077 |