20-(Hydroxymethyl)-10,14,16-trimethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-ol
| Internal ID | 896b0c0c-5b07-466f-8a3a-82c9d02bc973 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Solanidines and derivatives |
| IUPAC Name | 20-(hydroxymethyl)-10,14,16-trimethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H43NO2/c1-16-23-7-4-17(15-29)14-28(23)24-13-22-20-6-5-18-12-19(30)8-10-26(18,2)21(20)9-11-27(22,3)25(16)24/h5,16-17,19-25,29-30H,4,6-15H2,1-3H3 |
| InChI Key | PHPBOUSFBOILOX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H43NO2 |
| Molecular Weight | 413.60 g/mol |
| Exact Mass | 413.329379614 g/mol |
| Topological Polar Surface Area (TPSA) | 43.70 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.63 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 20-(Hydroxymethyl)-10,14,16-trimethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-ol](https://plantaedb.com/storage/docs/compounds/2023/11/dcfee290-8620-11ee-b0c2-cfe2e2f3eac0.jpg "2D Structure of 20-(Hydroxymethyl)-10,14,16-trimethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9830 | 98.30% |
| Caco-2 | - | 0.5671 | 56.71% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.4551 | 45.51% |
| OATP2B1 inhibitior | - | 0.5815 | 58.15% |
| OATP1B1 inhibitior | + | 0.8940 | 89.40% |
| OATP1B3 inhibitior | + | 0.9562 | 95.62% |
| MATE1 inhibitior | - | 0.9212 | 92.12% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7879 | 78.79% |
| P-glycoprotein inhibitior | - | 0.6650 | 66.50% |
| P-glycoprotein substrate | + | 0.7346 | 73.46% |
| CYP3A4 substrate | + | 0.7308 | 73.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.5190 | 51.90% |
| CYP3A4 inhibition | - | 0.8614 | 86.14% |
| CYP2C9 inhibition | - | 0.9064 | 90.64% |
| CYP2C19 inhibition | - | 0.9086 | 90.86% |
| CYP2D6 inhibition | + | 0.6054 | 60.54% |
| CYP1A2 inhibition | - | 0.9125 | 91.25% |
| CYP2C8 inhibition | + | 0.5628 | 56.28% |
| CYP inhibitory promiscuity | - | 0.8852 | 88.52% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4829 | 48.29% |
| Eye corrosion | - | 0.9828 | 98.28% |
| Eye irritation | - | 0.9713 | 97.13% |
| Skin irritation | - | 0.7208 | 72.08% |
| Skin corrosion | - | 0.8721 | 87.21% |
| Ames mutagenesis | - | 0.9300 | 93.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7528 | 75.28% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5524 | 55.24% |
| skin sensitisation | - | 0.8127 | 81.27% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.5857 | 58.57% |
| Acute Oral Toxicity (c) | III | 0.6997 | 69.97% |
| Estrogen receptor binding | + | 0.7331 | 73.31% |
| Androgen receptor binding | + | 0.7696 | 76.96% |
| Thyroid receptor binding | + | 0.6143 | 61.43% |
| Glucocorticoid receptor binding | + | 0.7723 | 77.23% |
| Aromatase binding | + | 0.5901 | 59.01% |
| PPAR gamma | - | 0.5267 | 52.67% |
| Honey bee toxicity | - | 0.8096 | 80.96% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.5180 | 51.80% |
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 | 99.14% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.40% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.85% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.29% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.22% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 91.12% | 89.05% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.77% | 97.25% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 89.31% | 97.63% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.07% | 86.33% |
| CHEMBL238 | Q01959 | Dopamine transporter | 88.97% | 95.88% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.55% | 82.69% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.23% | 96.43% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.02% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.88% | 91.11% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 86.60% | 98.46% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.42% | 97.79% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 83.48% | 96.03% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.08% | 93.04% |
| CHEMBL204 | P00734 | Thrombin | 81.69% | 96.01% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 81.51% | 94.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.09% | 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 | 73796895 |
| LOTUS | LTS0050182 |
| wikiData | Q105209141 |