(1'R,2R,7'R,9'S)-10',10'-dimethylspiro[1H-indole-2,11'-3-azatetracyclo[5.5.2.01,9.03,7]tetradecane]-2',3,14'-trione
| Internal ID | 15b1c3d2-8f0a-4557-a5bf-cb99a4bebc03 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Delta amino acids and derivatives |
| IUPAC Name | (1'R,2R,7'R,9'S)-10',10'-dimethylspiro[1H-indole-2,11'-3-azatetracyclo[5.5.2.01,9.03,7]tetradecane]-2',3,14'-trione |
| SMILES (Canonical) | CC1(C2CC34CCCN3C(=O)C2(CC4=O)CC15C(=O)C6=CC=CC=C6N5)C |
| SMILES (Isomeric) | CC1([C@@H]2C[C@@]34CCCN3C(=O)[C@@]2(CC4=O)C[C@]15C(=O)C6=CC=CC=C6N5)C |
| InChI | InChI=1S/C22H24N2O3/c1-19(2)15-10-21-8-5-9-24(21)18(27)20(15,11-16(21)25)12-22(19)17(26)13-6-3-4-7-14(13)23-22/h3-4,6-7,15,23H,5,8-12H2,1-2H3/t15-,20-,21+,22-/m0/s1 |
| InChI Key | YKFNOTOSNMPNBB-RWXMBLCBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H24N2O3 |
| Molecular Weight | 364.40 g/mol |
| Exact Mass | 364.17869263 g/mol |
| Topological Polar Surface Area (TPSA) | 66.50 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.80 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1'R,2R,7'R,9'S)-10',10'-dimethylspiro[1H-indole-2,11'-3-azatetracyclo[5.5.2.01,9.03,7]tetradecane]-2',3,14'-trione](https://plantaedb.com/storage/docs/compounds/2023/11/176da610-85bb-11ee-a086-47fb3f76300b.jpg "2D Structure of (1'R,2R,7'R,9'S)-10',10'-dimethylspiro[1H-indole-2,11'-3-azatetracyclo[5.5.2.01,9.03,7]tetradecane]-2',3,14'-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9806 | 98.06% |
| Caco-2 | - | 0.6491 | 64.91% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7018 | 70.18% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9111 | 91.11% |
| OATP1B3 inhibitior | + | 0.9429 | 94.29% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.6572 | 65.72% |
| BSEP inhibitior | + | 0.5899 | 58.99% |
| P-glycoprotein inhibitior | - | 0.6551 | 65.51% |
| P-glycoprotein substrate | - | 0.5901 | 59.01% |
| CYP3A4 substrate | + | 0.6640 | 66.40% |
| CYP2C9 substrate | - | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.8219 | 82.19% |
| CYP3A4 inhibition | - | 0.7688 | 76.88% |
| CYP2C9 inhibition | - | 0.5994 | 59.94% |
| CYP2C19 inhibition | - | 0.5521 | 55.21% |
| CYP2D6 inhibition | - | 0.6943 | 69.43% |
| CYP1A2 inhibition | - | 0.8269 | 82.69% |
| CYP2C8 inhibition | - | 0.8121 | 81.21% |
| CYP inhibitory promiscuity | - | 0.6204 | 62.04% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6412 | 64.12% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9919 | 99.19% |
| Skin irritation | - | 0.8330 | 83.30% |
| Skin corrosion | - | 0.9208 | 92.08% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6616 | 66.16% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8718 | 87.18% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.5344 | 53.44% |
| Acute Oral Toxicity (c) | III | 0.5614 | 56.14% |
| Estrogen receptor binding | + | 0.7634 | 76.34% |
| Androgen receptor binding | + | 0.7514 | 75.14% |
| Thyroid receptor binding | + | 0.5742 | 57.42% |
| Glucocorticoid receptor binding | - | 0.5655 | 56.55% |
| Aromatase binding | + | 0.7394 | 73.94% |
| PPAR gamma | + | 0.5522 | 55.22% |
| Honey bee toxicity | - | 0.8096 | 80.96% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.7416 | 74.16% |
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 | 98.42% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 98.12% | 82.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 97.03% | 94.75% |
| CHEMBL240 | Q12809 | HERG | 94.10% | 89.76% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.90% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.80% | 96.09% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 92.79% | 92.97% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.04% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.98% | 97.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.09% | 93.40% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.64% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.68% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.40% | 91.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.35% | 93.03% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 86.10% | 96.06% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.03% | 86.33% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 84.83% | 85.49% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 84.13% | 96.67% |
| CHEMBL228 | P31645 | Serotonin transporter | 82.56% | 95.51% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.44% | 85.14% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.97% | 95.83% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.12% | 88.56% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 81.04% | 98.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.85% | 96.39% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.63% | 96.25% |
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 | 163037535 |
| LOTUS | LTS0231690 |
| wikiData | Q105349659 |