Drechmerin G
| Internal ID | 6bb8a405-895b-43f0-9ec5-363ad8eba642 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | (1S,12S,17S,20S)-17-[(3S,4S)-4-hydroxy-2,2-dimethyl-5-oxooxolan-3-yl]oxy-1,20-dimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-16-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H33NO5/c1-25(2)23(21(30)24(31)33-25)32-19-11-12-26(3)17(20(19)29)10-9-14-13-16-15-7-5-6-8-18(15)28-22(16)27(14,26)4/h5-8,14,17,19,21,23,28,30H,9-13H2,1-4H3/t14-,17?,19-,21-,23-,26-,27+/m0/s1 |
| InChI Key | HSDRIGYXHXQJQM-GMEXRTGGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H33NO5 |
| Molecular Weight | 451.60 g/mol |
| Exact Mass | 451.23587315 g/mol |
| Topological Polar Surface Area (TPSA) | 88.60 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.83 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9699 | 96.99% |
| Caco-2 | - | 0.5537 | 55.37% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6268 | 62.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8237 | 82.37% |
| OATP1B3 inhibitior | + | 0.8371 | 83.71% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6821 | 68.21% |
| BSEP inhibitior | + | 0.9056 | 90.56% |
| P-glycoprotein inhibitior | + | 0.6880 | 68.80% |
| P-glycoprotein substrate | + | 0.5140 | 51.40% |
| CYP3A4 substrate | + | 0.7092 | 70.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8180 | 81.80% |
| CYP3A4 inhibition | - | 0.7167 | 71.67% |
| CYP2C9 inhibition | - | 0.8444 | 84.44% |
| CYP2C19 inhibition | - | 0.7802 | 78.02% |
| CYP2D6 inhibition | - | 0.9405 | 94.05% |
| CYP1A2 inhibition | + | 0.5535 | 55.35% |
| CYP2C8 inhibition | + | 0.5954 | 59.54% |
| CYP inhibitory promiscuity | - | 0.7268 | 72.68% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5297 | 52.97% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9579 | 95.79% |
| Skin irritation | - | 0.7636 | 76.36% |
| Skin corrosion | - | 0.9297 | 92.97% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4821 | 48.21% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8798 | 87.98% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.7881 | 78.81% |
| Acute Oral Toxicity (c) | III | 0.5869 | 58.69% |
| Estrogen receptor binding | + | 0.8345 | 83.45% |
| Androgen receptor binding | + | 0.6860 | 68.60% |
| Thyroid receptor binding | + | 0.5841 | 58.41% |
| Glucocorticoid receptor binding | + | 0.8370 | 83.70% |
| Aromatase binding | + | 0.7701 | 77.01% |
| PPAR gamma | + | 0.5844 | 58.44% |
| Honey bee toxicity | - | 0.7529 | 75.29% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9902 | 99.02% |
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 | 98.49% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.95% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.88% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.28% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.14% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.08% | 98.95% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 91.25% | 88.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.18% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.75% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.10% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.82% | 94.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.10% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.92% | 95.89% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 85.09% | 92.67% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 84.74% | 95.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.14% | 94.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.55% | 91.49% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 82.38% | 95.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.85% | 92.62% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 80.77% | 85.94% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.72% | 96.00% |
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 | 139590917 |
| LOTUS | LTS0052251 |
| wikiData | Q105032985 |