(1R,2S,6S,9S,10R,11R,14S,15S,18S,20S,23R,24S)-20-hydroxy-6,9,10,23-tetramethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
| Internal ID | b435083c-cf79-4dab-b88d-1cff520fbeb8 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Cerveratrum-type alkaloids |
| IUPAC Name | (1R,2S,6S,9S,10R,11R,14S,15S,18S,20S,23R,24S)-20-hydroxy-6,9,10,23-tetramethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H45NO2/c1-16-7-10-28(4)17(2)19-5-6-20-21(23(19)15-29(28)14-16)12-24-22(20)13-26(31)25-11-18(30)8-9-27(24,25)3/h16-25,30H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21+,22-,23+,24-,25+,27+,28-/m0/s1 |
| InChI Key | YKPDVTWVOLGMLP-STTDZKEYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H45NO2 |
| Molecular Weight | 427.70 g/mol |
| Exact Mass | 427.345029678 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 5.16 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,2S,6S,9S,10R,11R,14S,15S,18S,20S,23R,24S)-20-hydroxy-6,9,10,23-tetramethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one](https://plantaedb.com/storage/docs/compounds/2023/07/f4bac740-243b-11ee-8c89-0dce74273d55.jpg "2D Structure of (1R,2S,6S,9S,10R,11R,14S,15S,18S,20S,23R,24S)-20-hydroxy-6,9,10,23-tetramethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9917 | 99.17% |
| Caco-2 | - | 0.5473 | 54.73% |
| Blood Brain Barrier | + | 0.8629 | 86.29% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.5291 | 52.91% |
| OATP2B1 inhibitior | - | 0.5787 | 57.87% |
| OATP1B1 inhibitior | + | 0.8833 | 88.33% |
| OATP1B3 inhibitior | + | 0.9516 | 95.16% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.7621 | 76.21% |
| P-glycoprotein inhibitior | - | 0.7298 | 72.98% |
| P-glycoprotein substrate | + | 0.5083 | 50.83% |
| CYP3A4 substrate | + | 0.6968 | 69.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4564 | 45.64% |
| CYP3A4 inhibition | + | 0.5404 | 54.04% |
| CYP2C9 inhibition | - | 0.8905 | 89.05% |
| CYP2C19 inhibition | - | 0.9292 | 92.92% |
| CYP2D6 inhibition | + | 0.5000 | 50.00% |
| CYP1A2 inhibition | - | 0.9239 | 92.39% |
| CYP2C8 inhibition | - | 0.7975 | 79.75% |
| CYP inhibitory promiscuity | - | 0.9911 | 99.11% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5935 | 59.35% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9327 | 93.27% |
| Skin irritation | - | 0.6798 | 67.98% |
| Skin corrosion | - | 0.8173 | 81.73% |
| Ames mutagenesis | - | 0.6785 | 67.85% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5741 | 57.41% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5372 | 53.72% |
| skin sensitisation | - | 0.8242 | 82.42% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.6078 | 60.78% |
| Acute Oral Toxicity (c) | III | 0.6277 | 62.77% |
| Estrogen receptor binding | + | 0.7052 | 70.52% |
| Androgen receptor binding | + | 0.8001 | 80.01% |
| Thyroid receptor binding | + | 0.6122 | 61.22% |
| Glucocorticoid receptor binding | + | 0.6933 | 69.33% |
| Aromatase binding | + | 0.5411 | 54.11% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8054 | 80.54% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.7129 | 71.29% |
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 | 96.94% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.15% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.50% | 97.25% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 91.14% | 94.78% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.48% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.83% | 100.00% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 88.61% | 95.92% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.15% | 96.77% |
| CHEMBL238 | Q01959 | Dopamine transporter | 87.66% | 95.88% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.47% | 98.95% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 86.33% | 97.63% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.28% | 93.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 85.79% | 95.58% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.51% | 98.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.42% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.12% | 96.43% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.43% | 82.69% |
| CHEMBL228 | P31645 | Serotonin transporter | 84.41% | 95.51% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.65% | 91.11% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.48% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.56% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.33% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.97% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.74% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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