14-(Dimethylamino)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-4,12,13-triol
| Internal ID | 2f167d19-0239-4857-bb15-5356c96d5c68 |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives |
| IUPAC Name | 14-(dimethylamino)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-4,12,13-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H36N2O4/c1-28-8-6-20-13-21-26(34)27(35)22(32(2)3)15-29(21)9-10-30(20,36-29)24(28)14-23(33)25(28)18-5-4-17-7-11-31-16-19(17)12-18/h4-7,11-13,16,22-27,33-35H,8-10,14-15H2,1-3H3 |
| InChI Key | UOILBRZCKBLNDS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H36N2O4 |
| Molecular Weight | 488.60 g/mol |
| Exact Mass | 488.26750763 g/mol |
| Topological Polar Surface Area (TPSA) | 86.10 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 3.32 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 14-(Dimethylamino)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-4,12,13-triol](https://plantaedb.com/storage/docs/compounds/2023/11/cf8f8fa0-8531-11ee-a3f3-93b88f0a3c8e.jpg "2D Structure of 14-(Dimethylamino)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-4,12,13-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9609 | 96.09% |
| Caco-2 | - | 0.7676 | 76.76% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.4471 | 44.71% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.8633 | 86.33% |
| OATP1B3 inhibitior | + | 0.9462 | 94.62% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8071 | 80.71% |
| BSEP inhibitior | + | 0.9854 | 98.54% |
| P-glycoprotein inhibitior | + | 0.6922 | 69.22% |
| P-glycoprotein substrate | + | 0.6319 | 63.19% |
| CYP3A4 substrate | + | 0.6842 | 68.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4001 | 40.01% |
| CYP3A4 inhibition | - | 0.7897 | 78.97% |
| CYP2C9 inhibition | - | 0.8462 | 84.62% |
| CYP2C19 inhibition | - | 0.7908 | 79.08% |
| CYP2D6 inhibition | - | 0.8694 | 86.94% |
| CYP1A2 inhibition | - | 0.7386 | 73.86% |
| CYP2C8 inhibition | + | 0.7660 | 76.60% |
| CYP inhibitory promiscuity | - | 0.8815 | 88.15% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.4911 | 49.11% |
| Eye corrosion | - | 0.9841 | 98.41% |
| Eye irritation | - | 0.9613 | 96.13% |
| Skin irritation | - | 0.7586 | 75.86% |
| Skin corrosion | - | 0.9196 | 91.96% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8880 | 88.80% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5041 | 50.41% |
| skin sensitisation | - | 0.8308 | 83.08% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.8695 | 86.95% |
| Acute Oral Toxicity (c) | III | 0.5127 | 51.27% |
| Estrogen receptor binding | + | 0.7759 | 77.59% |
| Androgen receptor binding | + | 0.7347 | 73.47% |
| Thyroid receptor binding | + | 0.6757 | 67.57% |
| Glucocorticoid receptor binding | + | 0.6974 | 69.74% |
| Aromatase binding | + | 0.7431 | 74.31% |
| PPAR gamma | + | 0.6041 | 60.41% |
| Honey bee toxicity | - | 0.7679 | 76.79% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9303 | 93.03% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.46% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.21% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.97% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.03% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.73% | 97.09% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 89.08% | 85.11% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 87.50% | 100.00% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 86.32% | 89.44% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.23% | 85.30% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 86.09% | 92.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.06% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.98% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.81% | 95.89% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 85.35% | 85.49% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.59% | 97.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.78% | 89.00% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 82.72% | 92.86% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.52% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.55% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.40% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.31% | 90.71% |
| CHEMBL204 | P00734 | Thrombin | 81.11% | 96.01% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.26% | 93.10% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.05% | 90.17% |
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 | 73034201 |
| LOTUS | LTS0020615 |
| wikiData | Q105276383 |