Quinocarcinol
| Internal ID | 6e6f602c-8f61-430c-9d76-0253a6c94ec1 |
| Taxonomy | Organoheterocyclic compounds > Tetrahydroisoquinolines |
| IUPAC Name | 10-(hydroxymethyl)-8-methoxy-16-methyl-11,16-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4(9),5,7-triene-15-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H24N2O4/c1-19-11-7-12(18(22)23)17(19)13-6-10-4-3-5-15(24-2)16(10)14(9-21)20(13)8-11/h3-5,11-14,17,21H,6-9H2,1-2H3,(H,22,23) |
| InChI Key | SYVCFDKBUKNCBX-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C18H24N2O4 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.17360725 g/mol |
| Topological Polar Surface Area (TPSA) | 73.20 Ų |
| XlogP | -1.50 |
| Atomic LogP (AlogP) | 0.74 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| 84573-32-0 |
| RefChem:930479 |
| 10-(Hydroxymethyl)-8-methoxy-16-methyl-11,16-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4(9),5,7-triene-15-carboxylic acid |
| 5-(hydroxymethyl)-4-methoxy-13-methyl-5,7,8,9,10,11,11a,12-octahydro-8,11-epiminoazepino[1,2-b]isoquinoline-10-carboxylic acid |
| DTXSID801004853 |
| 8,11-Iminoazepino(1,2-b)isoquinoline-10-carboxylic acid, 5,7,8,9,10,11-11a,12-octahydro-5-(hydroxymethyl)-4-methoxy-13-methyl-, (5R-(5alpha,8beta,10beta,11beta,11abeta))- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8414 | 84.14% |
| Caco-2 | + | 0.7382 | 73.82% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5411 | 54.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9382 | 93.82% |
| OATP1B3 inhibitior | + | 0.9331 | 93.31% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.5776 | 57.76% |
| P-glycoprotein inhibitior | - | 0.9019 | 90.19% |
| P-glycoprotein substrate | + | 0.6833 | 68.33% |
| CYP3A4 substrate | + | 0.6414 | 64.14% |
| CYP2C9 substrate | - | 0.8102 | 81.02% |
| CYP2D6 substrate | + | 0.4648 | 46.48% |
| CYP3A4 inhibition | - | 0.8780 | 87.80% |
| CYP2C9 inhibition | - | 0.9033 | 90.33% |
| CYP2C19 inhibition | - | 0.7938 | 79.38% |
| CYP2D6 inhibition | - | 0.7354 | 73.54% |
| CYP1A2 inhibition | - | 0.8968 | 89.68% |
| CYP2C8 inhibition | - | 0.8332 | 83.32% |
| CYP inhibitory promiscuity | - | 0.5602 | 56.02% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6859 | 68.59% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9897 | 98.97% |
| Skin irritation | - | 0.7947 | 79.47% |
| Skin corrosion | - | 0.9459 | 94.59% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6830 | 68.30% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5216 | 52.16% |
| skin sensitisation | - | 0.8787 | 87.87% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6166 | 61.66% |
| Acute Oral Toxicity (c) | III | 0.6758 | 67.58% |
| Estrogen receptor binding | - | 0.5836 | 58.36% |
| Androgen receptor binding | + | 0.6471 | 64.71% |
| Thyroid receptor binding | - | 0.7012 | 70.12% |
| Glucocorticoid receptor binding | - | 0.6326 | 63.26% |
| Aromatase binding | - | 0.8479 | 84.79% |
| PPAR gamma | - | 0.7423 | 74.23% |
| Honey bee toxicity | - | 0.8391 | 83.91% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6255 | 62.55% |
| Fish aquatic toxicity | + | 0.8257 | 82.57% |
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 | 99.38% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.49% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.81% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.65% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.53% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.24% | 99.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.09% | 89.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.03% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.70% | 95.89% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.76% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.09% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.69% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.63% | 93.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.55% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 128623 |
| LOTUS | LTS0112111 |
| wikiData | Q83000069 |