14-(Dimethylamino)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol
| Internal ID | 5bc8c8c8-4fae-4371-82bd-381be5c0d630 |
| 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-9,11-dien-13-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H36N2O2/c1-28-10-8-22-15-23-16-26(33)25(32(2)3)17-29(23)11-12-30(22,34-29)27(28)7-6-24(28)20-5-4-19-9-13-31-18-21(19)14-20/h4-5,9,13-16,18,24-27,33H,6-8,10-12,17H2,1-3H3 |
| InChI Key | ZIMMLBWISNFYGV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H36N2O2 |
| Molecular Weight | 456.60 g/mol |
| Exact Mass | 456.277678395 g/mol |
| Topological Polar Surface Area (TPSA) | 45.60 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 5.38 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| 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-9,11-dien-13-ol](https://plantaedb.com/storage/docs/compounds/2023/11/c36a0dd0-7fb2-11ee-ada4-9f85f220f4b6.jpg "2D Structure of 14-(Dimethylamino)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9896 | 98.96% |
| Caco-2 | - | 0.6545 | 65.45% |
| Blood Brain Barrier | + | 0.7129 | 71.29% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5277 | 52.77% |
| OATP2B1 inhibitior | - | 0.8552 | 85.52% |
| OATP1B1 inhibitior | + | 0.8378 | 83.78% |
| OATP1B3 inhibitior | + | 0.9416 | 94.16% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9955 | 99.55% |
| P-glycoprotein inhibitior | + | 0.7998 | 79.98% |
| P-glycoprotein substrate | + | 0.5541 | 55.41% |
| CYP3A4 substrate | + | 0.6792 | 67.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4483 | 44.83% |
| CYP3A4 inhibition | + | 0.5900 | 59.00% |
| CYP2C9 inhibition | - | 0.7869 | 78.69% |
| CYP2C19 inhibition | - | 0.6648 | 66.48% |
| CYP2D6 inhibition | - | 0.7536 | 75.36% |
| CYP1A2 inhibition | - | 0.6250 | 62.50% |
| CYP2C8 inhibition | + | 0.7579 | 75.79% |
| CYP inhibitory promiscuity | - | 0.5856 | 58.56% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5657 | 56.57% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9789 | 97.89% |
| Skin irritation | - | 0.7660 | 76.60% |
| Skin corrosion | - | 0.9126 | 91.26% |
| Ames mutagenesis | - | 0.6537 | 65.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9042 | 90.42% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8140 | 81.40% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.9381 | 93.81% |
| Acute Oral Toxicity (c) | III | 0.5393 | 53.93% |
| Estrogen receptor binding | + | 0.8483 | 84.83% |
| Androgen receptor binding | + | 0.7317 | 73.17% |
| Thyroid receptor binding | + | 0.7078 | 70.78% |
| Glucocorticoid receptor binding | + | 0.8100 | 81.00% |
| Aromatase binding | + | 0.7814 | 78.14% |
| PPAR gamma | + | 0.6538 | 65.38% |
| Honey bee toxicity | - | 0.7895 | 78.95% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9188 | 91.88% |
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 | 95.77% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.59% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.67% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.84% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.41% | 92.94% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 90.87% | 92.97% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 90.45% | 96.69% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 90.17% | 85.49% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.91% | 91.49% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 89.10% | 85.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.28% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.84% | 98.95% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 87.33% | 95.69% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 85.48% | 97.53% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.47% | 97.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.18% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.99% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.73% | 89.00% |
| CHEMBL2000 | P03952 | Plasma kallikrein | 83.62% | 93.92% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.41% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.30% | 93.99% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.93% | 100.00% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 81.74% | 98.99% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.60% | 85.30% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 80.58% | 92.86% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73316476 |
| LOTUS | LTS0087451 |
| wikiData | Q104202433 |