(9S,12S,15S)-9-amino-4-hydroxy-12-(hydroxymethyl)-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid
| Internal ID | 887c888c-d251-4beb-8d43-900bcc5490db |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (9S,12S,15S)-9-amino-4-hydroxy-12-(hydroxymethyl)-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H23N3O7/c22-14-7-12-3-6-17(26)18(9-12)31-13-4-1-11(2-5-13)8-15(21(29)30)23-20(28)16(10-25)24-19(14)27/h1-6,9,14-16,25-26H,7-8,10,22H2,(H,23,28)(H,24,27)(H,29,30)/t14-,15-,16-/m0/s1 |
| InChI Key | ABNDRTZMDHJPDV-JYJNAYRXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H23N3O7 |
| Molecular Weight | 429.40 g/mol |
| Exact Mass | 429.15360008 g/mol |
| Topological Polar Surface Area (TPSA) | 171.00 Ų |
| XlogP | -1.60 |
| Atomic LogP (AlogP) | -0.34 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (9S,12S,15S)-9-amino-4-hydroxy-12-(hydroxymethyl)-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2f0226a0-8641-11ee-a7a8-dbc2c9ca29f8.jpg "2D Structure of (9S,12S,15S)-9-amino-4-hydroxy-12-(hydroxymethyl)-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6542 | 65.42% |
| Caco-2 | - | 0.9397 | 93.97% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Nucleus | 0.8050 | 80.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9126 | 91.26% |
| OATP1B3 inhibitior | + | 0.9359 | 93.59% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8547 | 85.47% |
| P-glycoprotein inhibitior | - | 0.7245 | 72.45% |
| P-glycoprotein substrate | + | 0.5314 | 53.14% |
| CYP3A4 substrate | + | 0.5185 | 51.85% |
| CYP2C9 substrate | - | 0.8055 | 80.55% |
| CYP2D6 substrate | - | 0.7981 | 79.81% |
| CYP3A4 inhibition | - | 0.9108 | 91.08% |
| CYP2C9 inhibition | - | 0.9023 | 90.23% |
| CYP2C19 inhibition | - | 0.9131 | 91.31% |
| CYP2D6 inhibition | - | 0.9117 | 91.17% |
| CYP1A2 inhibition | - | 0.8332 | 83.32% |
| CYP2C8 inhibition | - | 0.6089 | 60.89% |
| CYP inhibitory promiscuity | - | 0.9708 | 97.08% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.7334 | 73.34% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.9895 | 98.95% |
| Skin irritation | - | 0.8031 | 80.31% |
| Skin corrosion | - | 0.9532 | 95.32% |
| Ames mutagenesis | + | 0.5046 | 50.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6502 | 65.02% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5103 | 51.03% |
| skin sensitisation | - | 0.8687 | 86.87% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.6560 | 65.60% |
| Acute Oral Toxicity (c) | III | 0.6371 | 63.71% |
| Estrogen receptor binding | + | 0.6667 | 66.67% |
| Androgen receptor binding | + | 0.6806 | 68.06% |
| Thyroid receptor binding | - | 0.5517 | 55.17% |
| Glucocorticoid receptor binding | + | 0.6507 | 65.07% |
| Aromatase binding | - | 0.5950 | 59.50% |
| PPAR gamma | + | 0.6418 | 64.18% |
| Honey bee toxicity | - | 0.8750 | 87.50% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.5772 | 57.72% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.02% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.55% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.66% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.10% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.35% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.11% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.07% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.93% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.42% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.78% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.75% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.18% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.11% | 86.33% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 80.39% | 80.71% |
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 | 14477446 |
| LOTUS | LTS0025914 |
| wikiData | Q104908714 |