Benzastatin C
| Internal ID | 24f1407a-f207-44fa-95df-30fbc3198703 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinoline carboxamides |
| IUPAC Name | (2R,3R)-3-chloro-2-(3,4-dimethylpent-3-enyl)-2-(methoxymethyl)-3,4-dihydro-1H-quinoline-6-carboxamide |
| SMILES (Canonical) | CC(=C(C)CCC1(C(CC2=C(N1)C=CC(=C2)C(=O)N)Cl)COC)C |
| SMILES (Isomeric) | CC(=C(C)CC[C@]1([C@@H](CC2=C(N1)C=CC(=C2)C(=O)N)Cl)COC)C |
| InChI | InChI=1S/C19H27ClN2O2/c1-12(2)13(3)7-8-19(11-24-4)17(20)10-15-9-14(18(21)23)5-6-16(15)22-19/h5-6,9,17,22H,7-8,10-11H2,1-4H3,(H2,21,23)/t17-,19-/m1/s1 |
| InChI Key | AHGKSZXKDPGMQU-IEBWSBKVSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C19H27ClN2O2 |
| Molecular Weight | 350.90 g/mol |
| Exact Mass | 350.1761058 g/mol |
| Topological Polar Surface Area (TPSA) | 64.40 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.88 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| (2R,3R)-3-chloro-2-(3,4-dimethylpent-3-en-1-yl)-2-(methoxymethyl)-1,2,3,4-tetrahydroquinoline-6-carboxamide |
| CHEBI:65483 |
| Q27133927 |
| (2R,3R)-3-chloro-2-(3,4-dimethylpent-3-enyl)-2-(methoxymethyl)-3,4-dihydro-1H-quinoline-6-carboxamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | + | 0.5394 | 53.94% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6209 | 62.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8969 | 89.69% |
| OATP1B3 inhibitior | + | 0.9368 | 93.68% |
| MATE1 inhibitior | - | 0.8818 | 88.18% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.5823 | 58.23% |
| P-glycoprotein inhibitior | - | 0.6413 | 64.13% |
| P-glycoprotein substrate | + | 0.6273 | 62.73% |
| CYP3A4 substrate | + | 0.6399 | 63.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7767 | 77.67% |
| CYP3A4 inhibition | + | 0.6091 | 60.91% |
| CYP2C9 inhibition | - | 0.5660 | 56.60% |
| CYP2C19 inhibition | + | 0.5443 | 54.43% |
| CYP2D6 inhibition | - | 0.7588 | 75.88% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.6724 | 67.24% |
| CYP inhibitory promiscuity | + | 0.5290 | 52.90% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.6195 | 61.95% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.9821 | 98.21% |
| Skin irritation | - | 0.7643 | 76.43% |
| Skin corrosion | - | 0.9156 | 91.56% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6798 | 67.98% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5585 | 55.85% |
| skin sensitisation | - | 0.8014 | 80.14% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.8318 | 83.18% |
| Acute Oral Toxicity (c) | III | 0.5596 | 55.96% |
| Estrogen receptor binding | + | 0.6591 | 65.91% |
| Androgen receptor binding | + | 0.7294 | 72.94% |
| Thyroid receptor binding | + | 0.8317 | 83.17% |
| Glucocorticoid receptor binding | + | 0.5790 | 57.90% |
| Aromatase binding | - | 0.4932 | 49.32% |
| PPAR gamma | + | 0.8350 | 83.50% |
| Honey bee toxicity | - | 0.8172 | 81.72% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9818 | 98.18% |
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 | 99.60% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.57% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.57% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.23% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.47% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.63% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.73% | 90.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.27% | 97.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.84% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.55% | 96.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.97% | 92.94% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.94% | 89.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.71% | 99.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.90% | 89.62% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.14% | 93.18% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.55% | 95.56% |
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 | 10383273 |
| LOTUS | LTS0096014 |
| wikiData | Q27133927 |