(1S,2S,4S,5S,6S,9S)-2,5-dihydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one
| Internal ID | 1ae30e3c-35a8-4b40-9a75-9729e68d4fc7 |
| Taxonomy | Organoheterocyclic compounds > Azaspirodecane derivatives |
| IUPAC Name | (1S,2S,4S,5S,6S,9S)-2,5-dihydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one |
| SMILES (Canonical) | CC1CC2(C34CCCN2CCCC3C(=O)CC4C1O)O |
| SMILES (Isomeric) | C[C@H]1C[C@@]2([C@]34CCCN2CCC[C@@H]3C(=O)C[C@@H]4[C@H]1O)O |
| InChI | InChI=1S/C16H25NO3/c1-10-9-16(20)15-5-3-7-17(16)6-2-4-11(15)13(18)8-12(15)14(10)19/h10-12,14,19-20H,2-9H2,1H3/t10-,11+,12+,14-,15+,16-/m0/s1 |
| InChI Key | FMQAWVRIDLVPBS-YMZCTANMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H25NO3 |
| Molecular Weight | 279.37 g/mol |
| Exact Mass | 279.18344366 g/mol |
| Topological Polar Surface Area (TPSA) | 60.80 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.16 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,2S,4S,5S,6S,9S)-2,5-dihydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/1s2s4s5s6s9s-25-dihydroxy-4-methyl-13-azatetracyclo7700160213hexadecan-8-one.jpg "2D Structure of (1S,2S,4S,5S,6S,9S)-2,5-dihydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9647 | 96.47% |
| Caco-2 | + | 0.6416 | 64.16% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5215 | 52.15% |
| OATP2B1 inhibitior | - | 0.8531 | 85.31% |
| OATP1B1 inhibitior | + | 0.9252 | 92.52% |
| OATP1B3 inhibitior | + | 0.9550 | 95.50% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.5793 | 57.93% |
| P-glycoprotein inhibitior | - | 0.9555 | 95.55% |
| P-glycoprotein substrate | - | 0.6022 | 60.22% |
| CYP3A4 substrate | + | 0.6063 | 60.63% |
| CYP2C9 substrate | - | 0.6366 | 63.66% |
| CYP2D6 substrate | - | 0.7786 | 77.86% |
| CYP3A4 inhibition | - | 0.6022 | 60.22% |
| CYP2C9 inhibition | - | 0.8082 | 80.82% |
| CYP2C19 inhibition | - | 0.8162 | 81.62% |
| CYP2D6 inhibition | - | 0.7908 | 79.08% |
| CYP1A2 inhibition | - | 0.9253 | 92.53% |
| CYP2C8 inhibition | - | 0.9294 | 92.94% |
| CYP inhibitory promiscuity | - | 0.9526 | 95.26% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5591 | 55.91% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9509 | 95.09% |
| Skin irritation | - | 0.7398 | 73.98% |
| Skin corrosion | - | 0.9072 | 90.72% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7327 | 73.27% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5717 | 57.17% |
| skin sensitisation | - | 0.8802 | 88.02% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7760 | 77.60% |
| Acute Oral Toxicity (c) | III | 0.5911 | 59.11% |
| Estrogen receptor binding | + | 0.6126 | 61.26% |
| Androgen receptor binding | + | 0.6989 | 69.89% |
| Thyroid receptor binding | - | 0.5636 | 56.36% |
| Glucocorticoid receptor binding | + | 0.7855 | 78.55% |
| Aromatase binding | - | 0.5205 | 52.05% |
| PPAR gamma | - | 0.7459 | 74.59% |
| Honey bee toxicity | - | 0.8932 | 89.32% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.7375 | 73.75% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.09% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.53% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.83% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.93% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.79% | 93.04% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.68% | 96.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.29% | 93.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.74% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.68% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.21% | 91.11% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 85.85% | 94.78% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.99% | 97.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.89% | 95.89% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 84.28% | 99.29% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.69% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.57% | 93.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.93% | 99.18% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.46% | 90.24% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.30% | 90.71% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.27% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101961404 |
| LOTUS | LTS0058780 |
| wikiData | Q104997972 |