1-Hydroxy-14,14,21,21-tetramethyl-16-oxido-22-oxa-5,11-diaza-16-azoniahexacyclo[13.11.0.03,11.05,9.017,26.018,23]hexacosa-8,12,15,19-tetraene-4,10-dione
| Internal ID | 15af578f-a924-4241-a414-13457f7b13be |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 1-hydroxy-14,14,21,21-tetramethyl-16-oxido-22-oxa-5,11-diaza-16-azoniahexacyclo[13.11.0.03,11.05,9.017,26.018,23]hexacosa-8,12,15,19-tetraene-4,10-dione |
| SMILES (Canonical) | CC1(C=CN2C(CC3(C1=[N+](C4C3CCC5C4C=CC(O5)(C)C)[O-])O)C(=O)N6CCC=C6C2=O)C |
| SMILES (Isomeric) | CC1(C=CN2C(CC3(C1=[N+](C4C3CCC5C4C=CC(O5)(C)C)[O-])O)C(=O)N6CCC=C6C2=O)C |
| InChI | InChI=1S/C26H33N3O5/c1-24(2)11-13-28-18(22(31)27-12-5-6-17(27)21(28)30)14-26(32)16-7-8-19-15(9-10-25(3,4)34-19)20(16)29(33)23(24)26/h6,9-11,13,15-16,18-20,32H,5,7-8,12,14H2,1-4H3 |
| InChI Key | MNUZTISMDWIAPB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H33N3O5 |
| Molecular Weight | 467.60 g/mol |
| Exact Mass | 467.24202116 g/mol |
| Topological Polar Surface Area (TPSA) | 98.80 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 2.08 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 1-Hydroxy-14,14,21,21-tetramethyl-16-oxido-22-oxa-5,11-diaza-16-azoniahexacyclo[13.11.0.03,11.05,9.017,26.018,23]hexacosa-8,12,15,19-tetraene-4,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/ee291960-8497-11ee-9aae-4144f0f12848.jpg "2D Structure of 1-Hydroxy-14,14,21,21-tetramethyl-16-oxido-22-oxa-5,11-diaza-16-azoniahexacyclo[13.11.0.03,11.05,9.017,26.018,23]hexacosa-8,12,15,19-tetraene-4,10-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8377 | 83.77% |
| Caco-2 | - | 0.7262 | 72.62% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6237 | 62.37% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.8611 | 86.11% |
| OATP1B3 inhibitior | + | 0.9339 | 93.39% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8606 | 86.06% |
| P-glycoprotein inhibitior | + | 0.6335 | 63.35% |
| P-glycoprotein substrate | + | 0.6102 | 61.02% |
| CYP3A4 substrate | + | 0.6975 | 69.75% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8846 | 88.46% |
| CYP3A4 inhibition | - | 0.8007 | 80.07% |
| CYP2C9 inhibition | - | 0.8107 | 81.07% |
| CYP2C19 inhibition | - | 0.7389 | 73.89% |
| CYP2D6 inhibition | - | 0.8844 | 88.44% |
| CYP1A2 inhibition | - | 0.8122 | 81.22% |
| CYP2C8 inhibition | + | 0.5752 | 57.52% |
| CYP inhibitory promiscuity | - | 0.9567 | 95.67% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.4351 | 43.51% |
| Eye corrosion | - | 0.9791 | 97.91% |
| Eye irritation | - | 0.9668 | 96.68% |
| Skin irritation | - | 0.7579 | 75.79% |
| Skin corrosion | - | 0.9100 | 91.00% |
| Ames mutagenesis | + | 0.5274 | 52.74% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4384 | 43.84% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5074 | 50.74% |
| skin sensitisation | - | 0.8259 | 82.59% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.7465 | 74.65% |
| Acute Oral Toxicity (c) | III | 0.5973 | 59.73% |
| Estrogen receptor binding | + | 0.7643 | 76.43% |
| Androgen receptor binding | + | 0.7145 | 71.45% |
| Thyroid receptor binding | + | 0.5608 | 56.08% |
| Glucocorticoid receptor binding | + | 0.7595 | 75.95% |
| Aromatase binding | + | 0.7345 | 73.45% |
| PPAR gamma | + | 0.5805 | 58.05% |
| Honey bee toxicity | - | 0.7908 | 79.08% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.7813 | 78.13% |
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 | 97.14% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.51% | 91.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 91.52% | 96.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.19% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.86% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.28% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.11% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.15% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.79% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.36% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.97% | 100.00% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 84.09% | 98.46% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.04% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.92% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.50% | 93.04% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 80.61% | 94.50% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.36% | 93.40% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.01% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163192382 |
| LOTUS | LTS0169133 |
| wikiData | Q104171896 |