(1R,12R,13S)-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-ol chloride
| Internal ID | 2a1aa90b-c2a8-4b93-b260-2c837d215baf |
| Taxonomy | Alkaloids and derivatives > Benzophenanthridine alkaloids > Hexahydrobenzophenanthridine alkaloids |
| IUPAC Name | (1R,12R,13S)-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-ol chloride |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H19NO5.ClH/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21;/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3;1H/t14-,18-,19+;/m1./s1 |
| InChI Key | LVURMIFHBFKWNP-CIVDVNSDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H20ClNO5 |
| Molecular Weight | 389.80 g/mol |
| Exact Mass | 389.1030004 g/mol |
| Topological Polar Surface Area (TPSA) | 61.60 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -2.08 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,12R,13S)-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-ol chloride](https://plantaedb.com/storage/docs/compounds/2023/07/13aeab00-260d-11ee-bf14-475616c1fa2a.jpg "2D Structure of (1R,12R,13S)-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-ol chloride")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6846 | 68.46% |
| Caco-2 | + | 0.7620 | 76.20% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.7637 | 76.37% |
| OATP2B1 inhibitior | - | 0.8633 | 86.33% |
| OATP1B1 inhibitior | + | 0.9223 | 92.23% |
| OATP1B3 inhibitior | + | 0.9405 | 94.05% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8816 | 88.16% |
| P-glycoprotein inhibitior | - | 0.4739 | 47.39% |
| P-glycoprotein substrate | - | 0.6079 | 60.79% |
| CYP3A4 substrate | + | 0.5419 | 54.19% |
| CYP2C9 substrate | - | 0.6052 | 60.52% |
| CYP2D6 substrate | - | 0.6873 | 68.73% |
| CYP3A4 inhibition | - | 0.8389 | 83.89% |
| CYP2C9 inhibition | - | 0.8411 | 84.11% |
| CYP2C19 inhibition | + | 0.5345 | 53.45% |
| CYP2D6 inhibition | + | 0.5000 | 50.00% |
| CYP1A2 inhibition | - | 0.5262 | 52.62% |
| CYP2C8 inhibition | - | 0.6941 | 69.41% |
| CYP inhibitory promiscuity | - | 0.7499 | 74.99% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.4873 | 48.73% |
| Eye corrosion | - | 0.9829 | 98.29% |
| Eye irritation | - | 0.9535 | 95.35% |
| Skin irritation | - | 0.7671 | 76.71% |
| Skin corrosion | - | 0.9215 | 92.15% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7813 | 78.13% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8323 | 83.23% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.6546 | 65.46% |
| Acute Oral Toxicity (c) | III | 0.6214 | 62.14% |
| Estrogen receptor binding | + | 0.7346 | 73.46% |
| Androgen receptor binding | + | 0.6092 | 60.92% |
| Thyroid receptor binding | - | 0.5082 | 50.82% |
| Glucocorticoid receptor binding | + | 0.6523 | 65.23% |
| Aromatase binding | - | 0.6212 | 62.12% |
| PPAR gamma | + | 0.6878 | 68.78% |
| Honey bee toxicity | - | 0.8257 | 82.57% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.5557 | 55.57% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.69% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.45% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.67% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.56% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.78% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.43% | 94.80% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.25% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.10% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.10% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.43% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.90% | 93.40% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.37% | 97.09% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 84.33% | 80.96% |
| CHEMBL1841 | P06241 | Tyrosine-protein kinase FYN | 84.27% | 81.29% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.20% | 86.00% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 83.56% | 82.67% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.19% | 92.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.14% | 94.73% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.24% | 100.00% |
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