1,2-Oxazino[6,5-b]indol-6-ol, 2,3,4,4a,9,9a-hexahydro-2,4a,9-trimethyl-, 6-(N-methylcarbamate), (4aR,9aR)-rel-
| Internal ID | f6e14990-2ebc-4ffc-bb28-c6bf9178961d |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives |
| IUPAC Name | [(4aR,9aR)-2,4a,9-trimethyl-4,9a-dihydro-3H-oxazino[6,5-b]indol-6-yl] N-methylcarbamate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H21N3O3/c1-15-7-8-17(3)21-13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15-/m1/s1 |
| InChI Key | CNBHDDBNEKKMJH-UKRRQHHQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H21N3O3 |
| Molecular Weight | 291.35 g/mol |
| Exact Mass | 291.15829154 g/mol |
| Topological Polar Surface Area (TPSA) | 54.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.71 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 1,2-Oxazino[6,5-b]indol-6-ol, 2,3,4,4a,9,9a-hexahydro-2,4a,9-trimethyl-, 6-(N-methylcarbamate), (4aR,9aR)-rel- |
| 105816-13-5 |
| Q3591507 |
![2D Structure of 1,2-Oxazino[6,5-b]indol-6-ol, 2,3,4,4a,9,9a-hexahydro-2,4a,9-trimethyl-, 6-(N-methylcarbamate), (4aR,9aR)-rel-](https://plantaedb.com/storage/docs/compounds/2023/07/23318330-2541-11ee-ba56-639d6b1d41d7.jpg "2D Structure of 1,2-Oxazino[6,5-b]indol-6-ol, 2,3,4,4a,9,9a-hexahydro-2,4a,9-trimethyl-, 6-(N-methylcarbamate), (4aR,9aR)-rel-")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9799 | 97.99% |
| Caco-2 | + | 0.8312 | 83.12% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.6696 | 66.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9266 | 92.66% |
| OATP1B3 inhibitior | + | 0.9392 | 93.92% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.9136 | 91.36% |
| P-glycoprotein inhibitior | - | 0.7903 | 79.03% |
| P-glycoprotein substrate | - | 0.6672 | 66.72% |
| CYP3A4 substrate | + | 0.6691 | 66.91% |
| CYP2C9 substrate | - | 0.8008 | 80.08% |
| CYP2D6 substrate | - | 0.7349 | 73.49% |
| CYP3A4 inhibition | + | 0.5292 | 52.92% |
| CYP2C9 inhibition | - | 0.7006 | 70.06% |
| CYP2C19 inhibition | - | 0.6618 | 66.18% |
| CYP2D6 inhibition | - | 0.7122 | 71.22% |
| CYP1A2 inhibition | - | 0.6537 | 65.37% |
| CYP2C8 inhibition | - | 0.8044 | 80.44% |
| CYP inhibitory promiscuity | - | 0.7346 | 73.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5567 | 55.67% |
| Eye corrosion | - | 0.9831 | 98.31% |
| Eye irritation | - | 0.9939 | 99.39% |
| Skin irritation | - | 0.7731 | 77.31% |
| Skin corrosion | - | 0.9243 | 92.43% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8478 | 84.78% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8466 | 84.66% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.6594 | 65.94% |
| Acute Oral Toxicity (c) | III | 0.4616 | 46.16% |
| Estrogen receptor binding | + | 0.6486 | 64.86% |
| Androgen receptor binding | + | 0.6336 | 63.36% |
| Thyroid receptor binding | + | 0.7209 | 72.09% |
| Glucocorticoid receptor binding | + | 0.6746 | 67.46% |
| Aromatase binding | + | 0.9050 | 90.50% |
| PPAR gamma | + | 0.7178 | 71.78% |
| Honey bee toxicity | + | 0.6201 | 62.01% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.8950 | 89.50% |
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 | 97.85% | 96.09% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 97.42% | 95.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 94.51% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.26% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.87% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.82% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.85% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.51% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.36% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.95% | 91.07% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.59% | 97.93% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.71% | 94.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 83.72% | 97.53% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.49% | 90.71% |
| CHEMBL5028 | O14672 | ADAM10 | 83.27% | 97.50% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.15% | 91.03% |
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