Oxazinin 3
| Internal ID | 24bbfefc-1a87-4732-89d8-28527c3aad9c |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | (2S,5S)-5-[(4-hydroxyphenyl)methyl]-2-(1H-indol-3-yl)morpholin-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H18N2O3/c22-14-7-5-12(6-8-14)9-13-11-24-18(19(23)21-13)16-10-20-17-4-2-1-3-15(16)17/h1-8,10,13,18,20,22H,9,11H2,(H,21,23)/t13-,18-/m0/s1 |
| InChI Key | WFTQEKLALHHTOX-UGSOOPFHSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C19H18N2O3 |
| Molecular Weight | 322.40 g/mol |
| Exact Mass | 322.13174244 g/mol |
| Topological Polar Surface Area (TPSA) | 74.40 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.67 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| (2S,5S)-5-[(4-Hydroxyphenyl)methyl]-2-(1H-indol-3-yl)morpholin-3-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9868 | 98.68% |
| Caco-2 | + | 0.6974 | 69.74% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8047 | 80.47% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8557 | 85.57% |
| OATP1B3 inhibitior | + | 0.9398 | 93.98% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8317 | 83.17% |
| BSEP inhibitior | + | 0.6699 | 66.99% |
| P-glycoprotein inhibitior | - | 0.5903 | 59.03% |
| P-glycoprotein substrate | + | 0.5613 | 56.13% |
| CYP3A4 substrate | + | 0.6375 | 63.75% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7640 | 76.40% |
| CYP3A4 inhibition | - | 0.5406 | 54.06% |
| CYP2C9 inhibition | - | 0.5760 | 57.60% |
| CYP2C19 inhibition | - | 0.6103 | 61.03% |
| CYP2D6 inhibition | - | 0.7729 | 77.29% |
| CYP1A2 inhibition | + | 0.6834 | 68.34% |
| CYP2C8 inhibition | + | 0.8250 | 82.50% |
| CYP inhibitory promiscuity | + | 0.7017 | 70.17% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6505 | 65.05% |
| Eye corrosion | - | 0.9945 | 99.45% |
| Eye irritation | - | 0.9803 | 98.03% |
| Skin irritation | - | 0.8176 | 81.76% |
| Skin corrosion | - | 0.9587 | 95.87% |
| Ames mutagenesis | + | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8659 | 86.59% |
| Micronuclear | + | 0.8559 | 85.59% |
| Hepatotoxicity | - | 0.6716 | 67.16% |
| skin sensitisation | - | 0.8781 | 87.81% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.8221 | 82.21% |
| Acute Oral Toxicity (c) | III | 0.5737 | 57.37% |
| Estrogen receptor binding | + | 0.7805 | 78.05% |
| Androgen receptor binding | + | 0.7544 | 75.44% |
| Thyroid receptor binding | - | 0.6703 | 67.03% |
| Glucocorticoid receptor binding | + | 0.6355 | 63.55% |
| Aromatase binding | + | 0.5766 | 57.66% |
| PPAR gamma | + | 0.7058 | 70.58% |
| Honey bee toxicity | - | 0.7774 | 77.74% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.7444 | 74.44% |
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 | 99.26% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.41% | 98.95% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 96.54% | 83.10% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 93.20% | 91.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.73% | 95.56% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 92.61% | 89.44% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.28% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.66% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.53% | 89.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.88% | 88.56% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 89.75% | 92.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.74% | 96.09% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 89.41% | 89.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.46% | 97.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 88.02% | 97.64% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.80% | 94.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 86.23% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.91% | 98.59% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.45% | 97.28% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.17% | 93.99% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.66% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10687283 |
| LOTUS | LTS0171770 |
| wikiData | Q104664599 |