Neolymphostinol A
| Internal ID | ace92959-f125-4321-8d90-cd7757214c93 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines > Pyrrolo[4,3,2-de]quinolines |
| IUPAC Name | N-[6-(3-hydroxypropanoyl)-11-imino-2,7-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8(12),9-pentaen-9-yl]-2-methylpropanamide |
| SMILES (Canonical) | CC(C)C(=O)NC1=CC(=N)C2=NC=C3C2=C1NC(=C3)C(=O)CCO |
| SMILES (Isomeric) | CC(C)C(=O)NC1=CC(=N)C2=NC=C3C2=C1NC(=C3)C(=O)CCO |
| InChI | InChI=1S/C17H18N4O3/c1-8(2)17(24)21-12-6-10(18)15-14-9(7-19-15)5-11(20-16(12)14)13(23)3-4-22/h5-8,18,20,22H,3-4H2,1-2H3,(H,21,24) |
| InChI Key | ZAUCCBVYZOJZFK-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H18N4O3 |
| Molecular Weight | 326.35 g/mol |
| Exact Mass | 326.13789045 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 1.79 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| CHEMBL4278814 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8669 | 86.69% |
| Caco-2 | - | 0.7161 | 71.61% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7034 | 70.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8974 | 89.74% |
| OATP1B3 inhibitior | + | 0.9431 | 94.31% |
| MATE1 inhibitior | - | 0.8286 | 82.86% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7389 | 73.89% |
| P-glycoprotein inhibitior | - | 0.8451 | 84.51% |
| P-glycoprotein substrate | + | 0.5418 | 54.18% |
| CYP3A4 substrate | + | 0.5232 | 52.32% |
| CYP2C9 substrate | - | 0.8063 | 80.63% |
| CYP2D6 substrate | - | 0.8578 | 85.78% |
| CYP3A4 inhibition | - | 0.7592 | 75.92% |
| CYP2C9 inhibition | - | 0.7301 | 73.01% |
| CYP2C19 inhibition | - | 0.7619 | 76.19% |
| CYP2D6 inhibition | - | 0.8884 | 88.84% |
| CYP1A2 inhibition | - | 0.7041 | 70.41% |
| CYP2C8 inhibition | + | 0.4612 | 46.12% |
| CYP inhibitory promiscuity | - | 0.7790 | 77.90% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6427 | 64.27% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9738 | 97.38% |
| Skin irritation | - | 0.7981 | 79.81% |
| Skin corrosion | - | 0.9383 | 93.83% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6963 | 69.63% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.7033 | 70.33% |
| skin sensitisation | - | 0.8760 | 87.60% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5072 | 50.72% |
| Acute Oral Toxicity (c) | III | 0.6546 | 65.46% |
| Estrogen receptor binding | + | 0.6434 | 64.34% |
| Androgen receptor binding | + | 0.5672 | 56.72% |
| Thyroid receptor binding | + | 0.6544 | 65.44% |
| Glucocorticoid receptor binding | + | 0.7905 | 79.05% |
| Aromatase binding | + | 0.6953 | 69.53% |
| PPAR gamma | + | 0.8426 | 84.26% |
| Honey bee toxicity | - | 0.8994 | 89.94% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | - | 0.7698 | 76.98% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.59% | 89.63% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 97.95% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.32% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.43% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.29% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.50% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.30% | 98.75% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 91.60% | 93.10% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.24% | 94.73% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 89.96% | 93.24% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.62% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.74% | 90.71% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 85.89% | 97.53% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.31% | 90.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 84.93% | 97.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.48% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.87% | 90.17% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 83.50% | 92.29% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 83.45% | 95.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.32% | 96.90% |
| CHEMBL3308 | P55212 | Caspase-6 | 82.61% | 97.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.02% | 94.45% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.07% | 81.11% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.55% | 97.36% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 80.09% | 97.50% |
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 | 139583827 |
| LOTUS | LTS0220793 |
| wikiData | Q75067965 |