Alangimarine
| Internal ID | bf007ebd-1de2-4779-aee0-1223c59c10bb |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Naphthyridines |
| IUPAC Name | 12-ethenyl-2-hydroxy-3-methoxy-5,6-dihydroisoquinolino[2,1-b][2,7]naphthyridin-8-one |
| SMILES (Canonical) | COC1=C(C=C2C(=C1)CCN3C2=CC4=C(C3=O)C=NC=C4C=C)O |
| SMILES (Isomeric) | COC1=C(C=C2C(=C1)CCN3C2=CC4=C(C3=O)C=NC=C4C=C)O |
| InChI | InChI=1S/C19H16N2O3/c1-3-11-9-20-10-15-13(11)7-16-14-8-17(22)18(24-2)6-12(14)4-5-21(16)19(15)23/h3,6-10,22H,1,4-5H2,2H3 |
| InChI Key | JWOCTFIJQXTYOK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H16N2O3 |
| Molecular Weight | 320.30 g/mol |
| Exact Mass | 320.11609238 g/mol |
| Topological Polar Surface Area (TPSA) | 62.70 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.98 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 77156-16-2 |
| 12-ethenyl-2-hydroxy-3-methoxy-5,6-dihydroisoquinolino[2,1-b][2,7]naphthyridin-8-one |
| 12-ethenyl-2-hydroxy-3-methoxy-5,6-dihydro-8H-isoquinolino[2,1-b][2,7]naphthyridin-8-one |
| C09329 |
| CHEBI:2537 |
| DTXSID90331754 |
| Q27105713 |
| 2-hydroxy-3-methoxy-12-vinyl-5,6-dihydro-8H-isoquinolino[2,1-b][2,7]naphthyridin-8-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9775 | 97.75% |
| Caco-2 | + | 0.8479 | 84.79% |
| Blood Brain Barrier | + | 0.7929 | 79.29% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8297 | 82.97% |
| OATP2B1 inhibitior | - | 0.8611 | 86.11% |
| OATP1B1 inhibitior | + | 0.8892 | 88.92% |
| OATP1B3 inhibitior | + | 0.9521 | 95.21% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.5322 | 53.22% |
| BSEP inhibitior | + | 0.5655 | 56.55% |
| P-glycoprotein inhibitior | - | 0.6964 | 69.64% |
| P-glycoprotein substrate | - | 0.6465 | 64.65% |
| CYP3A4 substrate | + | 0.6264 | 62.64% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8063 | 80.63% |
| CYP3A4 inhibition | + | 0.8036 | 80.36% |
| CYP2C9 inhibition | - | 0.7144 | 71.44% |
| CYP2C19 inhibition | - | 0.8482 | 84.82% |
| CYP2D6 inhibition | - | 0.7747 | 77.47% |
| CYP1A2 inhibition | + | 0.5408 | 54.08% |
| CYP2C8 inhibition | - | 0.5581 | 55.81% |
| CYP inhibitory promiscuity | + | 0.6169 | 61.69% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5873 | 58.73% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.8559 | 85.59% |
| Skin irritation | - | 0.7866 | 78.66% |
| Skin corrosion | - | 0.9577 | 95.77% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6219 | 62.19% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5677 | 56.77% |
| skin sensitisation | - | 0.8916 | 89.16% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7002 | 70.02% |
| Acute Oral Toxicity (c) | III | 0.5875 | 58.75% |
| Estrogen receptor binding | + | 0.8864 | 88.64% |
| Androgen receptor binding | - | 0.6335 | 63.35% |
| Thyroid receptor binding | + | 0.7203 | 72.03% |
| Glucocorticoid receptor binding | + | 0.7296 | 72.96% |
| Aromatase binding | + | 0.6752 | 67.52% |
| PPAR gamma | + | 0.7271 | 72.71% |
| Honey bee toxicity | - | 0.7542 | 75.42% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.4886 | 48.86% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.09% | 85.14% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 98.14% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.06% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.85% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.83% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.65% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.13% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.61% | 92.94% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.59% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.32% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.46% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.51% | 95.89% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 86.71% | 94.78% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 86.23% | 95.12% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.72% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.13% | 90.00% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 84.95% | 92.38% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 84.15% | 91.00% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 83.91% | 96.25% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.59% | 97.36% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.34% | 82.38% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.23% | 91.07% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 82.13% | 98.46% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.65% | 99.23% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 80.51% | 98.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 442160 |
| LOTUS | LTS0091061 |
| wikiData | Q27105713 |