Dihydroxy(oxo)azanium;24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1,3,8,11,13,15,17(21),22-octaene
| Internal ID | f8a43b17-b94d-4c57-8c0d-b1bc316b2b47 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Phenanthridines and derivatives |
| IUPAC Name | dihydroxy(oxo)azanium;24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1,3,8,11,13,15,17(21),22-octaene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H15NO4.H2NO3/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21;2-1(3)4/h2-8,11H,9-10H2,1H3;(H2,2,3,4)/q;+1 |
| InChI Key | VSJBSQHXURXHMK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H17N2O7+ |
| Molecular Weight | 397.40 g/mol |
| Exact Mass | 397.10357589 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 1.02 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| Sanguinarine, 8CI) |
| [1,6-c]-1,3-dioxolo[4,5-i]phenanthridinium, 13-methyl-, nitrate |
![2D Structure of Dihydroxy(oxo)azanium;24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1,3,8,11,13,15,17(21),22-octaene](https://plantaedb.com/storage/docs/compounds/2023/07/69975ac0-26f6-11ee-99fd-470d0d72f07f.jpg "2D Structure of Dihydroxy(oxo)azanium;24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1,3,8,11,13,15,17(21),22-octaene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7309 | 73.09% |
| Caco-2 | + | 0.8096 | 80.96% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6805 | 68.05% |
| OATP2B1 inhibitior | - | 0.8785 | 87.85% |
| OATP1B1 inhibitior | + | 0.9055 | 90.55% |
| OATP1B3 inhibitior | + | 0.9394 | 93.94% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8980 | 89.80% |
| P-glycoprotein inhibitior | + | 0.6580 | 65.80% |
| P-glycoprotein substrate | - | 0.6600 | 66.00% |
| CYP3A4 substrate | + | 0.6456 | 64.56% |
| CYP2C9 substrate | + | 0.6035 | 60.35% |
| CYP2D6 substrate | - | 0.8425 | 84.25% |
| CYP3A4 inhibition | + | 0.5292 | 52.92% |
| CYP2C9 inhibition | - | 0.6798 | 67.98% |
| CYP2C19 inhibition | - | 0.5645 | 56.45% |
| CYP2D6 inhibition | - | 0.7841 | 78.41% |
| CYP1A2 inhibition | + | 0.5064 | 50.64% |
| CYP2C8 inhibition | - | 0.7567 | 75.67% |
| CYP inhibitory promiscuity | + | 0.7439 | 74.39% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7511 | 75.11% |
| Carcinogenicity (trinary) | Non-required | 0.4207 | 42.07% |
| Eye corrosion | - | 0.9753 | 97.53% |
| Eye irritation | - | 0.9513 | 95.13% |
| Skin irritation | - | 0.7450 | 74.50% |
| Skin corrosion | - | 0.9143 | 91.43% |
| Ames mutagenesis | + | 0.6030 | 60.30% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3975 | 39.75% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6212 | 62.12% |
| skin sensitisation | - | 0.8126 | 81.26% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.6159 | 61.59% |
| Acute Oral Toxicity (c) | III | 0.5950 | 59.50% |
| Estrogen receptor binding | + | 0.8631 | 86.31% |
| Androgen receptor binding | + | 0.7863 | 78.63% |
| Thyroid receptor binding | + | 0.6176 | 61.76% |
| Glucocorticoid receptor binding | + | 0.8463 | 84.63% |
| Aromatase binding | + | 0.5866 | 58.66% |
| PPAR gamma | + | 0.7609 | 76.09% |
| Honey bee toxicity | - | 0.8565 | 85.65% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.8743 | 87.43% |
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 | 95.29% | 96.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 93.44% | 86.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.92% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.90% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.78% | 98.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.13% | 94.80% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.57% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.75% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.70% | 90.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.40% | 96.77% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.78% | 85.14% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.86% | 93.10% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 82.74% | 96.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.01% | 89.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.52% | 93.65% |
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