Virantmycin B
| Internal ID | 2c3e3c66-e54b-48b2-9bcd-72172d763cb0 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Hydroquinolines |
| IUPAC Name | (2R,3R)-2-(3,4-dimethylpent-3-enyl)-3-hydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-2-(methoxymethyl)-3,4-dihydro-1H-quinoline-6-carboxamide |
| SMILES (Canonical) | CC(=C(C)CCC1(C(CC2=C(N1)C=CC(=C2)C(=O)NC3=C(CCC3=O)O)O)COC)C |
| SMILES (Isomeric) | CC(=C(C)CC[C@]1([C@@H](CC2=C(N1)C=CC(=C2)C(=O)NC3=C(CCC3=O)O)O)COC)C |
| InChI | InChI=1S/C24H32N2O5/c1-14(2)15(3)9-10-24(13-31-4)21(29)12-17-11-16(5-6-18(17)26-24)23(30)25-22-19(27)7-8-20(22)28/h5-6,11,21,26-27,29H,7-10,12-13H2,1-4H3,(H,25,30)/t21-,24-/m1/s1 |
| InChI Key | AVTIJUNRZYESLA-ZJSXRUAMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32N2O5 |
| Molecular Weight | 428.50 g/mol |
| Exact Mass | 428.23112213 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.40 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| (2R,3R)-2-(3,4-dimethylpent-3-enyl)-3-hydroxy-N-(2-hydroxy-5-oxocyclopenten-1-yl)-2-(methoxymethyl)-3,4-dihydro-1H-quinoline-6-carboxamide |
| RefChem:194391 |
| (2R,3R)-2-(3,4-Dimethylpent-3-en-1-yl)-3-hydroxy-N-(2-hydroxy-5-oxocyclopent-1-en-1-yl)-2-(methoxymethyl)-1,2,3,4-tetrahydroquinoline-6-carboximidate |
| CHEBI:222274 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9638 | 96.38% |
| Caco-2 | - | 0.7440 | 74.40% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8024 | 80.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8889 | 88.89% |
| OATP1B3 inhibitior | + | 0.9299 | 92.99% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7643 | 76.43% |
| P-glycoprotein inhibitior | - | 0.4770 | 47.70% |
| P-glycoprotein substrate | + | 0.7987 | 79.87% |
| CYP3A4 substrate | + | 0.6859 | 68.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8199 | 81.99% |
| CYP3A4 inhibition | - | 0.8404 | 84.04% |
| CYP2C9 inhibition | - | 0.7165 | 71.65% |
| CYP2C19 inhibition | - | 0.7512 | 75.12% |
| CYP2D6 inhibition | - | 0.9135 | 91.35% |
| CYP1A2 inhibition | - | 0.7676 | 76.76% |
| CYP2C8 inhibition | + | 0.6954 | 69.54% |
| CYP inhibitory promiscuity | - | 0.8843 | 88.43% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6366 | 63.66% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9598 | 95.98% |
| Skin irritation | - | 0.7564 | 75.64% |
| Skin corrosion | - | 0.9281 | 92.81% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6177 | 61.77% |
| skin sensitisation | - | 0.8579 | 85.79% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6451 | 64.51% |
| Acute Oral Toxicity (c) | III | 0.5911 | 59.11% |
| Estrogen receptor binding | - | 0.4866 | 48.66% |
| Androgen receptor binding | + | 0.6595 | 65.95% |
| Thyroid receptor binding | + | 0.5924 | 59.24% |
| Glucocorticoid receptor binding | + | 0.5860 | 58.60% |
| Aromatase binding | + | 0.5754 | 57.54% |
| PPAR gamma | + | 0.6369 | 63.69% |
| Honey bee toxicity | - | 0.8139 | 81.39% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9617 | 96.17% |
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 | 98.82% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.36% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.46% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.76% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.69% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.95% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.62% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.31% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.75% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.31% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.79% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.14% | 97.09% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 85.04% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.10% | 86.33% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 83.93% | 85.83% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 82.45% | 94.01% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.10% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.99% | 94.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.61% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.22% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 80.06% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 145720680 |
| LOTUS | LTS0220192 |
| wikiData | Q104919824 |