(-)-Virantmycin
| Internal ID | cd59bf0b-df8a-48f9-abea-856993df1f1c |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinoline carboxylic acids |
| IUPAC Name | (2R,3R)-3-chloro-2-(3,4-dimethylpent-3-enyl)-2-(methoxymethyl)-3,4-dihydro-1H-quinoline-6-carboxylic acid |
| SMILES (Canonical) | CC(=C(C)CCC1(C(CC2=C(N1)C=CC(=C2)C(=O)O)Cl)COC)C |
| SMILES (Isomeric) | CC(=C(C)CC[C@]1([C@@H](CC2=C(N1)C=CC(=C2)C(=O)O)Cl)COC)C |
| InChI | InChI=1S/C19H26ClNO3/c1-12(2)13(3)7-8-19(11-24-4)17(20)10-15-9-14(18(22)23)5-6-16(15)21-19/h5-6,9,17,21H,7-8,10-11H2,1-4H3,(H,22,23)/t17-,19-/m1/s1 |
| InChI Key | FWINDTDIQJWMLC-IEBWSBKVSA-N |
| Popularity | 14 references in papers |
| Molecular Formula | C19H26ClNO3 |
| Molecular Weight | 351.90 g/mol |
| Exact Mass | 351.1601214 g/mol |
| Topological Polar Surface Area (TPSA) | 58.60 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.48 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| (-)-virantmycin |
| Virantmycin, (-)- |
| SCHEMBL16431749 |
| 72T55A5Y9Y |
| (2R,3R)-3-Chloro-2-(3,4-dimethyl-3-penten-1-yl)-1,2,3,4-tetrahydro-2-(methoxymethyl)-6-quinolinecarboxylic acid |
| (2R,3R)-3-Chloro-2-(3,4-dimethylpent-3-enyl)-2-(methoxymethyl)-3,4-dihydro-1H-quinoline-6-carboxylic acid |
| 6-Quinolinecarboxylic acid, 3-chloro-2-(3,4-dimethyl-3-penten-1-yl)-1,2,3,4-tetrahydro-2-(methoxymethyl)-, (2R,3R)- |
| 6-Quinolinecarboxylic acid, 3-chloro-2-(3,4-dimethyl-3-pentenyl)-1,2,3,4-tetrahydro-2-(methoxymethyl)-, (2R-cis)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9939 | 99.39% |
| Caco-2 | + | 0.5585 | 55.85% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7342 | 73.42% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8778 | 87.78% |
| OATP1B3 inhibitior | + | 0.9270 | 92.70% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.5657 | 56.57% |
| P-glycoprotein inhibitior | - | 0.7196 | 71.96% |
| P-glycoprotein substrate | - | 0.5396 | 53.96% |
| CYP3A4 substrate | + | 0.6123 | 61.23% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8028 | 80.28% |
| CYP3A4 inhibition | - | 0.6710 | 67.10% |
| CYP2C9 inhibition | - | 0.6437 | 64.37% |
| CYP2C19 inhibition | - | 0.5752 | 57.52% |
| CYP2D6 inhibition | - | 0.7875 | 78.75% |
| CYP1A2 inhibition | - | 0.5137 | 51.37% |
| CYP2C8 inhibition | + | 0.7107 | 71.07% |
| CYP inhibitory promiscuity | - | 0.5929 | 59.29% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6498 | 64.98% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9637 | 96.37% |
| Skin irritation | - | 0.7624 | 76.24% |
| Skin corrosion | - | 0.9258 | 92.58% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4162 | 41.62% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5585 | 55.85% |
| skin sensitisation | - | 0.7849 | 78.49% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7324 | 73.24% |
| Acute Oral Toxicity (c) | III | 0.5779 | 57.79% |
| Estrogen receptor binding | + | 0.7317 | 73.17% |
| Androgen receptor binding | + | 0.6707 | 67.07% |
| Thyroid receptor binding | + | 0.8116 | 81.16% |
| Glucocorticoid receptor binding | - | 0.4898 | 48.98% |
| Aromatase binding | - | 0.5112 | 51.12% |
| PPAR gamma | + | 0.8279 | 82.79% |
| Honey bee toxicity | - | 0.8217 | 82.17% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9941 | 99.41% |
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 | 98.54% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.99% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.22% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.41% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.29% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.45% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.61% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.41% | 90.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.29% | 83.82% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.00% | 97.21% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.05% | 89.34% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.00% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.61% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.17% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11198941 |
| LOTUS | LTS0191271 |
| wikiData | Q105003298 |