[7-(3,3-dimethyloxirane-2-carbonyl)-10'a-hydroxy-1',1',6'-trimethyl-3'a-(methylamino)-2-oxospiro[1H-indole-3,2'-3,4,6,7,8,9,9a,10-octahydrocyclopenta[b]quinolizine]-8'-yl] 2-(dimethylamino)-3-methylbutanoate
| Internal ID | 32493913-2fe9-4056-a4a4-1aa8bcc844f5 |
| 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 | [7-(3,3-dimethyloxirane-2-carbonyl)-10'a-hydroxy-1',1',6'-trimethyl-3'a-(methylamino)-2-oxospiro[1H-indole-3,2'-3,4,6,7,8,9,9a,10-octahydrocyclopenta[b]quinolizine]-8'-yl] 2-(dimethylamino)-3-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H52N4O6/c1-19(2)26(38(9)10)29(41)44-22-14-20(3)39-18-33(36-8)17-34(32(6,7)35(33,43)16-21(39)15-22)24-13-11-12-23(25(24)37-30(34)42)27(40)28-31(4,5)45-28/h11-13,19-22,26,28,36,43H,14-18H2,1-10H3,(H,37,42) |
| InChI Key | BERMVHWKOOMCMF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H52N4O6 |
| Molecular Weight | 624.80 g/mol |
| Exact Mass | 624.38868539 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.11 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [7-(3,3-dimethyloxirane-2-carbonyl)-10'a-hydroxy-1',1',6'-trimethyl-3'a-(methylamino)-2-oxospiro[1H-indole-3,2'-3,4,6,7,8,9,9a,10-octahydrocyclopenta[b]quinolizine]-8'-yl] 2-(dimethylamino)-3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/997497c0-876b-11ee-8482-478b510e054a.jpg "2D Structure of [7-(3,3-dimethyloxirane-2-carbonyl)-10'a-hydroxy-1',1',6'-trimethyl-3'a-(methylamino)-2-oxospiro[1H-indole-3,2'-3,4,6,7,8,9,9a,10-octahydrocyclopenta[b]quinolizine]-8'-yl] 2-(dimethylamino)-3-methylbutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6935 | 69.35% |
| Caco-2 | - | 0.7966 | 79.66% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.5591 | 55.91% |
| OATP2B1 inhibitior | - | 0.5656 | 56.56% |
| OATP1B1 inhibitior | + | 0.8549 | 85.49% |
| OATP1B3 inhibitior | + | 0.9141 | 91.41% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.9134 | 91.34% |
| P-glycoprotein inhibitior | + | 0.7483 | 74.83% |
| P-glycoprotein substrate | + | 0.7915 | 79.15% |
| CYP3A4 substrate | + | 0.7184 | 71.84% |
| CYP2C9 substrate | - | 0.7958 | 79.58% |
| CYP2D6 substrate | - | 0.8037 | 80.37% |
| CYP3A4 inhibition | - | 0.8837 | 88.37% |
| CYP2C9 inhibition | - | 0.7665 | 76.65% |
| CYP2C19 inhibition | - | 0.8042 | 80.42% |
| CYP2D6 inhibition | - | 0.8450 | 84.50% |
| CYP1A2 inhibition | - | 0.8390 | 83.90% |
| CYP2C8 inhibition | + | 0.5760 | 57.60% |
| CYP inhibitory promiscuity | - | 0.9438 | 94.38% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5606 | 56.06% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9309 | 93.09% |
| Skin irritation | - | 0.7700 | 77.00% |
| Skin corrosion | - | 0.9301 | 93.01% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8635 | 86.35% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.7545 | 75.45% |
| Acute Oral Toxicity (c) | III | 0.5356 | 53.56% |
| Estrogen receptor binding | + | 0.7671 | 76.71% |
| Androgen receptor binding | + | 0.8027 | 80.27% |
| Thyroid receptor binding | + | 0.6269 | 62.69% |
| Glucocorticoid receptor binding | + | 0.7575 | 75.75% |
| Aromatase binding | + | 0.7350 | 73.50% |
| PPAR gamma | + | 0.6992 | 69.92% |
| Honey bee toxicity | - | 0.7131 | 71.31% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9427 | 94.27% |
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 | 98.77% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.79% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.67% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.63% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.78% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.39% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.31% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.38% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.99% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.46% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.49% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.42% | 93.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.92% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.74% | 94.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 85.68% | 96.61% |
| CHEMBL5028 | O14672 | ADAM10 | 85.27% | 97.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.12% | 82.69% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.23% | 85.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.05% | 93.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.02% | 97.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.33% | 96.47% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.80% | 91.24% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.36% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.35% | 99.23% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 81.84% | 88.42% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.83% | 96.21% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.53% | 97.79% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.42% | 96.67% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.43% | 100.00% |
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| PubChem | 72981902 |
| LOTUS | LTS0205101 |
| wikiData | Q103816687 |