(1R,5R,6R,7S,8S,9S,12S,13S)-3-amino-5,7,8,12,13-pentahydroxy-8-methyl-10-oxa-2,4-diazatricyclo[7.3.1.01,6]tridec-3-en-11-one
| Internal ID | edea0951-63fa-4457-980f-89b4e7b8d2e2 |
| 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 | (1R,5R,6R,7S,8S,9S,12S,13S)-3-amino-5,7,8,12,13-pentahydroxy-8-methyl-10-oxa-2,4-diazatricyclo[7.3.1.01,6]tridec-3-en-11-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H17N3O7/c1-10(20)3(15)2-7(18)13-9(12)14-11(2)4(16)6(10)21-8(19)5(11)17/h2-7,15-18,20H,1H3,(H3,12,13,14)/t2-,3+,4-,5-,6+,7-,10+,11-/m1/s1 |
| InChI Key | PJSIAXHRXKZYIN-NLMYMXDXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H17N3O7 |
| Molecular Weight | 303.27 g/mol |
| Exact Mass | 303.10664989 g/mol |
| Topological Polar Surface Area (TPSA) | 178.00 Ų |
| XlogP | -4.50 |
| Atomic LogP (AlogP) | -4.65 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,5R,6R,7S,8S,9S,12S,13S)-3-amino-5,7,8,12,13-pentahydroxy-8-methyl-10-oxa-2,4-diazatricyclo[7.3.1.01,6]tridec-3-en-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/d071aba0-859b-11ee-9f64-2369b319e797.jpg "2D Structure of (1R,5R,6R,7S,8S,9S,12S,13S)-3-amino-5,7,8,12,13-pentahydroxy-8-methyl-10-oxa-2,4-diazatricyclo[7.3.1.01,6]tridec-3-en-11-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5324 | 53.24% |
| Caco-2 | - | 0.8870 | 88.70% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.3878 | 38.78% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.9198 | 91.98% |
| OATP1B3 inhibitior | + | 0.9490 | 94.90% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9838 | 98.38% |
| P-glycoprotein inhibitior | - | 0.9087 | 90.87% |
| P-glycoprotein substrate | - | 0.6263 | 62.63% |
| CYP3A4 substrate | + | 0.5441 | 54.41% |
| CYP2C9 substrate | - | 0.7984 | 79.84% |
| CYP2D6 substrate | - | 0.8360 | 83.60% |
| CYP3A4 inhibition | - | 0.9633 | 96.33% |
| CYP2C9 inhibition | - | 0.9072 | 90.72% |
| CYP2C19 inhibition | - | 0.8397 | 83.97% |
| CYP2D6 inhibition | - | 0.9312 | 93.12% |
| CYP1A2 inhibition | - | 0.8173 | 81.73% |
| CYP2C8 inhibition | - | 0.9118 | 91.18% |
| CYP inhibitory promiscuity | - | 0.9782 | 97.82% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6482 | 64.82% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9494 | 94.94% |
| Skin irritation | - | 0.7809 | 78.09% |
| Skin corrosion | - | 0.9381 | 93.81% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8278 | 82.78% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5931 | 59.31% |
| skin sensitisation | - | 0.7844 | 78.44% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.7885 | 78.85% |
| Acute Oral Toxicity (c) | III | 0.5096 | 50.96% |
| Estrogen receptor binding | + | 0.6315 | 63.15% |
| Androgen receptor binding | - | 0.6316 | 63.16% |
| Thyroid receptor binding | + | 0.6324 | 63.24% |
| Glucocorticoid receptor binding | + | 0.5781 | 57.81% |
| Aromatase binding | + | 0.6226 | 62.26% |
| PPAR gamma | + | 0.5644 | 56.44% |
| Honey bee toxicity | - | 0.9031 | 90.31% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.8874 | 88.74% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.55% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.35% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.49% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.52% | 85.14% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.17% | 96.90% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.57% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.96% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.78% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.12% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.88% | 94.75% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.84% | 97.28% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.69% | 89.34% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.33% | 90.08% |
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 | 162868956 |
| LOTUS | LTS0268168 |
| wikiData | Q105210137 |