Methyl 19-hydroxy-14,18-dimethyl-12-azahexacyclo[10.6.1.11,4.010,18.015,19.07,20]icos-7(20)-ene-3-carboxylate
| Internal ID | 9e04ae96-41a9-4484-b9c1-011cf16ee86d |
| Taxonomy | Organoheterocyclic compounds > Azaspirodecane derivatives |
| IUPAC Name | methyl 19-hydroxy-14,18-dimethyl-12-azahexacyclo[10.6.1.11,4.010,18.015,19.07,20]icos-7(20)-ene-3-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H33NO3/c1-13-11-24-12-15-6-4-14-5-7-16-17(20(25)27-3)10-22(19(14)16)21(15,2)9-8-18(13)23(22,24)26/h13,15-18,26H,4-12H2,1-3H3 |
| InChI Key | OOYPAHLAIJBOOF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H33NO3 |
| Molecular Weight | 371.50 g/mol |
| Exact Mass | 371.24604391 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.35 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of Methyl 19-hydroxy-14,18-dimethyl-12-azahexacyclo[10.6.1.11,4.010,18.015,19.07,20]icos-7(20)-ene-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/e4929b30-866b-11ee-be7e-37499722feae.jpg "2D Structure of Methyl 19-hydroxy-14,18-dimethyl-12-azahexacyclo[10.6.1.11,4.010,18.015,19.07,20]icos-7(20)-ene-3-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9517 | 95.17% |
| Caco-2 | + | 0.7988 | 79.88% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5944 | 59.44% |
| OATP2B1 inhibitior | - | 0.8639 | 86.39% |
| OATP1B1 inhibitior | + | 0.8897 | 88.97% |
| OATP1B3 inhibitior | + | 0.9420 | 94.20% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.4920 | 49.20% |
| P-glycoprotein inhibitior | - | 0.8173 | 81.73% |
| P-glycoprotein substrate | - | 0.6264 | 62.64% |
| CYP3A4 substrate | + | 0.7459 | 74.59% |
| CYP2C9 substrate | - | 0.8004 | 80.04% |
| CYP2D6 substrate | - | 0.8555 | 85.55% |
| CYP3A4 inhibition | - | 0.7405 | 74.05% |
| CYP2C9 inhibition | - | 0.7734 | 77.34% |
| CYP2C19 inhibition | - | 0.8172 | 81.72% |
| CYP2D6 inhibition | - | 0.8248 | 82.48% |
| CYP1A2 inhibition | - | 0.7381 | 73.81% |
| CYP2C8 inhibition | - | 0.5710 | 57.10% |
| CYP inhibitory promiscuity | - | 0.8768 | 87.68% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5775 | 57.75% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.8628 | 86.28% |
| Skin irritation | - | 0.7467 | 74.67% |
| Skin corrosion | - | 0.9123 | 91.23% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6549 | 65.49% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.6413 | 64.13% |
| skin sensitisation | - | 0.8436 | 84.36% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7132 | 71.32% |
| Acute Oral Toxicity (c) | III | 0.5600 | 56.00% |
| Estrogen receptor binding | + | 0.7929 | 79.29% |
| Androgen receptor binding | + | 0.7741 | 77.41% |
| Thyroid receptor binding | + | 0.5282 | 52.82% |
| Glucocorticoid receptor binding | + | 0.7374 | 73.74% |
| Aromatase binding | + | 0.6035 | 60.35% |
| PPAR gamma | - | 0.6426 | 64.26% |
| Honey bee toxicity | - | 0.7693 | 76.93% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9137 | 91.37% |
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 | 98.87% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.87% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.60% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.95% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.84% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.28% | 91.19% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 86.22% | 94.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.66% | 89.05% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.32% | 95.71% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.85% | 96.43% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.13% | 94.33% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 83.46% | 94.78% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.69% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.40% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.87% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.67% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.97% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163048098 |
| LOTUS | LTS0094799 |
| wikiData | Q105195827 |