3-Hydroxy-4-(hydroxymethyl)-2-tetradecyl-2,3,4,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazin-6-one
| Internal ID | 862bc92a-0595-4910-ae52-272874cb1fe7 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolidines > N-alkylpyrrolidines |
| IUPAC Name | 3-hydroxy-4-(hydroxymethyl)-2-tetradecyl-2,3,4,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazin-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-22(26)18(17-24)23-20(25)15-16-21(23)27-19/h18-19,21-22,24,26H,2-17H2,1H3 |
| InChI Key | GHFJXQSLAJZSOD-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H41NO4 |
| Molecular Weight | 383.60 g/mol |
| Exact Mass | 383.30355879 g/mol |
| Topological Polar Surface Area (TPSA) | 70.00 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 4.15 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
![2D Structure of 3-Hydroxy-4-(hydroxymethyl)-2-tetradecyl-2,3,4,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazin-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/3-hydroxy-4-hydroxymethyl-2-tetradecyl-234788a-hexahydropyrrolo21-b13oxazin-6-one.jpg "2D Structure of 3-Hydroxy-4-(hydroxymethyl)-2-tetradecyl-2,3,4,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazin-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8846 | 88.46% |
| Caco-2 | - | 0.6995 | 69.95% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5292 | 52.92% |
| OATP2B1 inhibitior | - | 0.8558 | 85.58% |
| OATP1B1 inhibitior | + | 0.9186 | 91.86% |
| OATP1B3 inhibitior | + | 0.9389 | 93.89% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.5418 | 54.18% |
| P-glycoprotein inhibitior | - | 0.7708 | 77.08% |
| P-glycoprotein substrate | - | 0.7979 | 79.79% |
| CYP3A4 substrate | + | 0.5534 | 55.34% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8249 | 82.49% |
| CYP3A4 inhibition | - | 0.9694 | 96.94% |
| CYP2C9 inhibition | - | 0.8922 | 89.22% |
| CYP2C19 inhibition | - | 0.8755 | 87.55% |
| CYP2D6 inhibition | - | 0.9474 | 94.74% |
| CYP1A2 inhibition | - | 0.8659 | 86.59% |
| CYP2C8 inhibition | - | 0.8798 | 87.98% |
| CYP inhibitory promiscuity | - | 0.8600 | 86.00% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6473 | 64.73% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.7973 | 79.73% |
| Skin irritation | - | 0.7745 | 77.45% |
| Skin corrosion | - | 0.9258 | 92.58% |
| Ames mutagenesis | - | 0.9137 | 91.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5917 | 59.17% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5089 | 50.89% |
| skin sensitisation | - | 0.8806 | 88.06% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.7141 | 71.41% |
| Acute Oral Toxicity (c) | III | 0.6329 | 63.29% |
| Estrogen receptor binding | - | 0.5068 | 50.68% |
| Androgen receptor binding | - | 0.6205 | 62.05% |
| Thyroid receptor binding | - | 0.6007 | 60.07% |
| Glucocorticoid receptor binding | - | 0.5104 | 51.04% |
| Aromatase binding | - | 0.7770 | 77.70% |
| PPAR gamma | - | 0.6097 | 60.97% |
| Honey bee toxicity | - | 0.9732 | 97.32% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.6581 | 65.81% |
| Fish aquatic toxicity | - | 0.6800 | 68.00% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.50% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.40% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.62% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.98% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.96% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.75% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.33% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.12% | 83.82% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.27% | 100.00% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 88.19% | 98.46% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.01% | 97.29% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.89% | 91.81% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 84.86% | 90.24% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 84.76% | 94.66% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.69% | 95.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.67% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.64% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.08% | 95.93% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 82.03% | 80.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.74% | 94.45% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.03% | 92.08% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.48% | 92.86% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.43% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.18% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85153258 |
| LOTUS | LTS0132182 |
| wikiData | Q105008489 |