Methyl 2-hydroxy-5,20-dimethyl-9-oxa-3-azaheptacyclo[9.8.1.11,14.02,6.03,10.08,20.017,21]henicos-14(21)-ene-18-carboxylate
| Internal ID | 78ba1880-6e7f-48f6-97ab-f8c64c7c2b64 |
| Taxonomy | Organoheterocyclic compounds > Azaspirodecane derivatives |
| IUPAC Name | methyl 2-hydroxy-5,20-dimethyl-9-oxa-3-azaheptacyclo[9.8.1.11,14.02,6.03,10.08,20.017,21]henicos-14(21)-ene-18-carboxylate |
| SMILES (Canonical) | CC1CN2C3C4CCC5=C6C(CC5)C(CC67C4(C(O3)CC1C72O)C)C(=O)OC |
| SMILES (Isomeric) | CC1CN2C3C4CCC5=C6C(CC5)C(CC67C4(C(O3)CC1C72O)C)C(=O)OC |
| InChI | InChI=1S/C23H31NO4/c1-11-10-24-19-15-7-5-12-4-6-13-14(20(25)27-3)9-22(18(12)13)21(15,2)17(28-19)8-16(11)23(22,24)26/h11,13-17,19,26H,4-10H2,1-3H3 |
| InChI Key | ORBDSRKROUDKMY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H31NO4 |
| Molecular Weight | 385.50 g/mol |
| Exact Mass | 385.22530847 g/mol |
| Topological Polar Surface Area (TPSA) | 59.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.69 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of Methyl 2-hydroxy-5,20-dimethyl-9-oxa-3-azaheptacyclo[9.8.1.11,14.02,6.03,10.08,20.017,21]henicos-14(21)-ene-18-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/465adfa0-856c-11ee-a6a2-21b99b41745e.jpg "2D Structure of Methyl 2-hydroxy-5,20-dimethyl-9-oxa-3-azaheptacyclo[9.8.1.11,14.02,6.03,10.08,20.017,21]henicos-14(21)-ene-18-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9533 | 95.33% |
| Caco-2 | + | 0.6763 | 67.63% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6023 | 60.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8783 | 87.83% |
| OATP1B3 inhibitior | + | 0.9336 | 93.36% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.5595 | 55.95% |
| P-glycoprotein inhibitior | - | 0.7560 | 75.60% |
| P-glycoprotein substrate | - | 0.5457 | 54.57% |
| CYP3A4 substrate | + | 0.7194 | 71.94% |
| CYP2C9 substrate | - | 0.8004 | 80.04% |
| CYP2D6 substrate | - | 0.8555 | 85.55% |
| CYP3A4 inhibition | - | 0.9457 | 94.57% |
| CYP2C9 inhibition | - | 0.8869 | 88.69% |
| CYP2C19 inhibition | - | 0.8934 | 89.34% |
| CYP2D6 inhibition | - | 0.9205 | 92.05% |
| CYP1A2 inhibition | - | 0.8132 | 81.32% |
| CYP2C8 inhibition | - | 0.5771 | 57.71% |
| CYP inhibitory promiscuity | - | 0.9188 | 91.88% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5207 | 52.07% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9125 | 91.25% |
| Skin irritation | - | 0.7450 | 74.50% |
| Skin corrosion | - | 0.9196 | 91.96% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5176 | 51.76% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.5882 | 58.82% |
| skin sensitisation | - | 0.8580 | 85.80% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.5883 | 58.83% |
| Acute Oral Toxicity (c) | III | 0.5997 | 59.97% |
| Estrogen receptor binding | + | 0.8753 | 87.53% |
| Androgen receptor binding | + | 0.7456 | 74.56% |
| Thyroid receptor binding | + | 0.5211 | 52.11% |
| Glucocorticoid receptor binding | + | 0.7398 | 73.98% |
| Aromatase binding | + | 0.5652 | 56.52% |
| PPAR gamma | - | 0.5334 | 53.34% |
| Honey bee toxicity | - | 0.7623 | 76.23% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9041 | 90.41% |
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 | 98.79% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.66% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.10% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.85% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.44% | 91.19% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.33% | 96.38% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 88.12% | 95.58% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.92% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.91% | 97.14% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.54% | 96.61% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 84.83% | 94.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.02% | 86.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.86% | 94.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.23% | 89.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.21% | 97.25% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.94% | 94.78% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.38% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.26% | 89.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.21% | 96.43% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.79% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.44% | 99.23% |
| CHEMBL4072 | P07858 | Cathepsin B | 80.15% | 93.67% |
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 | 162863933 |
| LOTUS | LTS0018804 |
| wikiData | Q105197364 |