methyl 2-[[2-[[(5S,6S,9S,10R)-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-en-10-yl]amino]-2-oxoethyl]-methylamino]acetate
| Internal ID | 943d282d-bcb0-4d99-a761-bfe9456ccf26 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters |
| IUPAC Name | methyl 2-[[2-[[(5S,6S,9S,10R)-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-en-10-yl]amino]-2-oxoethyl]-methylamino]acetate |
| SMILES (Canonical) | CC1CCC(C(C12CCC(=C2)C)NC(=O)CN(C)CC(=O)OC)C(C)C |
| SMILES (Isomeric) | C[C@H]1CC[C@H]([C@H]([C@@]12CCC(=C2)C)NC(=O)CN(C)CC(=O)OC)C(C)C |
| InChI | InChI=1S/C21H36N2O3/c1-14(2)17-8-7-16(4)21(10-9-15(3)11-21)20(17)22-18(24)12-23(5)13-19(25)26-6/h11,14,16-17,20H,7-10,12-13H2,1-6H3,(H,22,24)/t16-,17-,20+,21+/m0/s1 |
| InChI Key | JWROISLFQFHVRT-ZCLUNYJNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H36N2O3 |
| Molecular Weight | 364.50 g/mol |
| Exact Mass | 364.27259301 g/mol |
| Topological Polar Surface Area (TPSA) | 58.60 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.00 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of methyl 2-[[2-[[(5S,6S,9S,10R)-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-en-10-yl]amino]-2-oxoethyl]-methylamino]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/25c3ad70-85ce-11ee-84a2-03ac3513e513.jpg "2D Structure of methyl 2-[[2-[[(5S,6S,9S,10R)-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-en-10-yl]amino]-2-oxoethyl]-methylamino]acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8930 | 89.30% |
| Caco-2 | + | 0.6166 | 61.66% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5593 | 55.93% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8690 | 86.90% |
| OATP1B3 inhibitior | + | 0.9255 | 92.55% |
| MATE1 inhibitior | - | 0.7703 | 77.03% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.5530 | 55.30% |
| P-glycoprotein inhibitior | - | 0.7123 | 71.23% |
| P-glycoprotein substrate | + | 0.5674 | 56.74% |
| CYP3A4 substrate | + | 0.6550 | 65.50% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.7520 | 75.20% |
| CYP3A4 inhibition | - | 0.8881 | 88.81% |
| CYP2C9 inhibition | - | 0.7408 | 74.08% |
| CYP2C19 inhibition | - | 0.6199 | 61.99% |
| CYP2D6 inhibition | - | 0.8743 | 87.43% |
| CYP1A2 inhibition | - | 0.8391 | 83.91% |
| CYP2C8 inhibition | - | 0.8496 | 84.96% |
| CYP inhibitory promiscuity | - | 0.8583 | 85.83% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6219 | 62.19% |
| Eye corrosion | - | 0.9829 | 98.29% |
| Eye irritation | - | 0.9822 | 98.22% |
| Skin irritation | - | 0.7546 | 75.46% |
| Skin corrosion | - | 0.9041 | 90.41% |
| Ames mutagenesis | - | 0.6954 | 69.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7555 | 75.55% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.5504 | 55.04% |
| skin sensitisation | - | 0.8232 | 82.32% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8119 | 81.19% |
| Acute Oral Toxicity (c) | III | 0.6326 | 63.26% |
| Estrogen receptor binding | - | 0.5112 | 51.12% |
| Androgen receptor binding | + | 0.5761 | 57.61% |
| Thyroid receptor binding | + | 0.6154 | 61.54% |
| Glucocorticoid receptor binding | + | 0.5871 | 58.71% |
| Aromatase binding | - | 0.5923 | 59.23% |
| PPAR gamma | - | 0.5284 | 52.84% |
| Honey bee toxicity | - | 0.7788 | 77.88% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9767 | 97.67% |
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 | 98.42% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.95% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.63% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.16% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.89% | 94.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.12% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.79% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 84.09% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.96% | 91.19% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.15% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.84% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.36% | 97.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.12% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.94% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.80% | 95.89% |
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 | 11122067 |
| LOTUS | LTS0146741 |
| wikiData | Q105136331 |