(2R)-6-amino-2-(2-hydroxypropan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one
| Internal ID | a3965d90-bd6b-4cbe-a7ab-a265e6deadb3 |
| Taxonomy | Hydrocarbon derivatives > Tropones |
| IUPAC Name | (2R)-6-amino-2-(2-hydroxypropan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one |
| SMILES (Canonical) | CC1=CC(=O)C(=CC2=C1CC(CC2)C(C)(C)O)N |
| SMILES (Isomeric) | CC1=CC(=O)C(=CC2=C1C[C@@H](CC2)C(C)(C)O)N |
| InChI | InChI=1S/C15H21NO2/c1-9-6-14(17)13(16)7-10-4-5-11(8-12(9)10)15(2,3)18/h6-7,11,18H,4-5,8H2,1-3H3,(H2,16,17)/t11-/m1/s1 |
| InChI Key | PAMJEXDQDKTEGM-LLVKDONJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H21NO2 |
| Molecular Weight | 247.33 g/mol |
| Exact Mass | 247.157228913 g/mol |
| Topological Polar Surface Area (TPSA) | 63.30 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.81 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (2R)-6-amino-2-(2-hydroxypropan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/2r-6-amino-2-2-hydroxypropan-2-yl-9-methyl-1234-tetrahydrobenzo7annulen-7-one.jpg "2D Structure of (2R)-6-amino-2-(2-hydroxypropan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | + | 0.7822 | 78.22% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6281 | 62.81% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.9489 | 94.89% |
| OATP1B3 inhibitior | + | 0.9443 | 94.43% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5237 | 52.37% |
| P-glycoprotein inhibitior | - | 0.9531 | 95.31% |
| P-glycoprotein substrate | - | 0.7730 | 77.30% |
| CYP3A4 substrate | - | 0.5209 | 52.09% |
| CYP2C9 substrate | - | 0.5959 | 59.59% |
| CYP2D6 substrate | - | 0.7111 | 71.11% |
| CYP3A4 inhibition | - | 0.6922 | 69.22% |
| CYP2C9 inhibition | - | 0.7457 | 74.57% |
| CYP2C19 inhibition | - | 0.6164 | 61.64% |
| CYP2D6 inhibition | - | 0.9064 | 90.64% |
| CYP1A2 inhibition | + | 0.5596 | 55.96% |
| CYP2C8 inhibition | - | 0.8245 | 82.45% |
| CYP inhibitory promiscuity | - | 0.6563 | 65.63% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7311 | 73.11% |
| Carcinogenicity (trinary) | Non-required | 0.6100 | 61.00% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.9074 | 90.74% |
| Skin irritation | - | 0.7511 | 75.11% |
| Skin corrosion | - | 0.9311 | 93.11% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6420 | 64.20% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.6803 | 68.03% |
| skin sensitisation | - | 0.7775 | 77.75% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7357 | 73.57% |
| Acute Oral Toxicity (c) | III | 0.7058 | 70.58% |
| Estrogen receptor binding | + | 0.5661 | 56.61% |
| Androgen receptor binding | - | 0.6546 | 65.46% |
| Thyroid receptor binding | - | 0.5517 | 55.17% |
| Glucocorticoid receptor binding | + | 0.6937 | 69.37% |
| Aromatase binding | - | 0.5961 | 59.61% |
| PPAR gamma | + | 0.6374 | 63.74% |
| Honey bee toxicity | - | 0.9127 | 91.27% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9772 | 97.72% |
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 | 97.56% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.21% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.95% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.78% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.58% | 92.94% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.75% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.08% | 95.89% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 87.66% | 95.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.10% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.89% | 96.43% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.54% | 91.49% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.82% | 93.65% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.67% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.59% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.09% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.87% | 99.23% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.77% | 93.18% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.67% | 86.33% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.97% | 90.24% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.48% | 94.73% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.62% | 83.82% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 80.33% | 86.67% |
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 | 90476227 |
| LOTUS | LTS0177926 |
| wikiData | Q105204617 |