Arnoamine A
| Internal ID | c270e77d-5f1e-45dd-930c-8e83739dd390 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Pyridoacridines > Pyrido[2,3,4-kl]acridines |
| IUPAC Name | 8,15-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,9,11(19),12,14,16-nonaen-13-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H10N2O/c20-14-9-10-6-8-19-13-4-2-1-3-11(13)12-5-7-18-16(14)15(12)17(10)19/h1-9,20H |
| InChI Key | JADHIFUKJJGDMN-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C17H10N2O |
| Molecular Weight | 258.27 g/mol |
| Exact Mass | 258.079312947 g/mol |
| Topological Polar Surface Area (TPSA) | 37.50 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.86 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 8,15-Diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,9,11(19),12,14,16-nonaen-13-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9917 | 99.17% |
| Caco-2 | + | 0.6953 | 69.53% |
| Blood Brain Barrier | + | 0.8075 | 80.75% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6866 | 68.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9141 | 91.41% |
| OATP1B3 inhibitior | + | 0.9497 | 94.97% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.4933 | 49.33% |
| P-glycoprotein inhibitior | - | 0.8781 | 87.81% |
| P-glycoprotein substrate | - | 0.8215 | 82.15% |
| CYP3A4 substrate | - | 0.5388 | 53.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7592 | 75.92% |
| CYP3A4 inhibition | - | 0.7025 | 70.25% |
| CYP2C9 inhibition | - | 0.6919 | 69.19% |
| CYP2C19 inhibition | - | 0.6624 | 66.24% |
| CYP2D6 inhibition | + | 0.5183 | 51.83% |
| CYP1A2 inhibition | + | 0.9281 | 92.81% |
| CYP2C8 inhibition | + | 0.6047 | 60.47% |
| CYP inhibitory promiscuity | + | 0.6648 | 66.48% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9530 | 95.30% |
| Carcinogenicity (trinary) | Non-required | 0.6013 | 60.13% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.5076 | 50.76% |
| Skin irritation | - | 0.6782 | 67.82% |
| Skin corrosion | - | 0.9632 | 96.32% |
| Ames mutagenesis | + | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7163 | 71.63% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8741 | 87.41% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6152 | 61.52% |
| Acute Oral Toxicity (c) | III | 0.5913 | 59.13% |
| Estrogen receptor binding | + | 0.9144 | 91.44% |
| Androgen receptor binding | + | 0.6770 | 67.70% |
| Thyroid receptor binding | + | 0.8666 | 86.66% |
| Glucocorticoid receptor binding | + | 0.9727 | 97.27% |
| Aromatase binding | + | 0.8893 | 88.93% |
| PPAR gamma | + | 0.9529 | 95.29% |
| Honey bee toxicity | - | 0.9316 | 93.16% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.5942 | 59.42% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.44% | 91.49% |
| CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 96.21% | 91.73% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 92.40% | 93.65% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.11% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.55% | 98.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.96% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.73% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.66% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.90% | 90.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.79% | 93.10% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.75% | 86.33% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 87.66% | 96.67% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 86.87% | 93.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.40% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.10% | 82.69% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.03% | 95.83% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.51% | 94.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.12% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.04% | 99.23% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 82.38% | 96.39% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.87% | 94.75% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.17% | 89.62% |
| CHEMBL3553 | P29597 | Tyrosine-protein kinase TYK2 | 80.98% | 97.09% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.51% | 96.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.47% | 97.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10332733 |
| LOTUS | LTS0162220 |
| wikiData | Q105123691 |