(1R,4R,5S,6R,9S)-5-hydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadec-2-en-8-one
| Internal ID | acc996b2-e805-4618-bfdd-6b3057d8bafa |
| Taxonomy | Organoheterocyclic compounds > Azaspirodecane derivatives |
| IUPAC Name | (1R,4R,5S,6R,9S)-5-hydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadec-2-en-8-one |
| SMILES (Canonical) | CC1C=C2C34CCCN2CCCC3C(=O)CC4C1O |
| SMILES (Isomeric) | C[C@@H]1C=C2[C@@]34CCCN2CCC[C@@H]3C(=O)C[C@H]4[C@H]1O |
| InChI | InChI=1S/C16H23NO2/c1-10-8-14-16-5-3-7-17(14)6-2-4-11(16)13(18)9-12(16)15(10)19/h8,10-12,15,19H,2-7,9H2,1H3/t10-,11-,12+,15+,16+/m1/s1 |
| InChI Key | BPYRYRXBFGPQOL-SEQRPAEDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H23NO2 |
| Molecular Weight | 261.36 g/mol |
| Exact Mass | 261.172878976 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.96 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,4R,5S,6R,9S)-5-hydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadec-2-en-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/1r4r5s6r9s-5-hydroxy-4-methyl-13-azatetracyclo7700160213hexadec-2-en-8-one.jpg "2D Structure of (1R,4R,5S,6R,9S)-5-hydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadec-2-en-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9846 | 98.46% |
| Caco-2 | + | 0.7600 | 76.00% |
| Blood Brain Barrier | + | 0.7129 | 71.29% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6448 | 64.48% |
| OATP2B1 inhibitior | - | 0.8549 | 85.49% |
| OATP1B1 inhibitior | + | 0.8923 | 89.23% |
| OATP1B3 inhibitior | + | 0.9533 | 95.33% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.7070 | 70.70% |
| P-glycoprotein inhibitior | - | 0.9370 | 93.70% |
| P-glycoprotein substrate | - | 0.5879 | 58.79% |
| CYP3A4 substrate | + | 0.5744 | 57.44% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3958 | 39.58% |
| CYP3A4 inhibition | - | 0.5946 | 59.46% |
| CYP2C9 inhibition | - | 0.8460 | 84.60% |
| CYP2C19 inhibition | - | 0.8705 | 87.05% |
| CYP2D6 inhibition | - | 0.6606 | 66.06% |
| CYP1A2 inhibition | - | 0.8670 | 86.70% |
| CYP2C8 inhibition | - | 0.9294 | 92.94% |
| CYP inhibitory promiscuity | - | 0.9106 | 91.06% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4761 | 47.61% |
| Eye corrosion | - | 0.9832 | 98.32% |
| Eye irritation | - | 0.9421 | 94.21% |
| Skin irritation | - | 0.7002 | 70.02% |
| Skin corrosion | - | 0.8700 | 87.00% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6898 | 68.98% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5678 | 56.78% |
| skin sensitisation | - | 0.8116 | 81.16% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.8485 | 84.85% |
| Acute Oral Toxicity (c) | III | 0.6262 | 62.62% |
| Estrogen receptor binding | - | 0.5812 | 58.12% |
| Androgen receptor binding | + | 0.6347 | 63.47% |
| Thyroid receptor binding | + | 0.5221 | 52.21% |
| Glucocorticoid receptor binding | + | 0.7104 | 71.04% |
| Aromatase binding | - | 0.7215 | 72.15% |
| PPAR gamma | - | 0.7681 | 76.81% |
| Honey bee toxicity | - | 0.8540 | 85.40% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.5942 | 59.42% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.15% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.08% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.30% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.21% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.62% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.45% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.24% | 92.94% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.99% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.51% | 90.71% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.12% | 93.04% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 87.62% | 90.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.47% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.87% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.18% | 95.89% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 84.13% | 95.62% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 82.75% | 99.29% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.70% | 86.33% |
| CHEMBL228 | P31645 | Serotonin transporter | 80.73% | 95.51% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.68% | 94.78% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163051917 |
| LOTUS | LTS0179323 |
| wikiData | Q105101436 |