5,7-Dioxa-12-azoniapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaen-17-olate
| Internal ID | 41c39732-a959-4be1-8373-4749a3829ff2 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Phenanthridines and derivatives |
| IUPAC Name | 5,7-dioxa-12-azoniapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaen-17-olate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H13NO3/c18-11-3-9-1-2-17-7-10-4-14-15(20-8-19-14)6-12(10)13(5-11)16(9)17/h3-6,18H,1-2,7-8H2 |
| InChI Key | ZVNQYYNBNDBWNL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H13NO3 |
| Molecular Weight | 267.28 g/mol |
| Exact Mass | 267.08954328 g/mol |
| Topological Polar Surface Area (TPSA) | 46.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 0.74 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 5,7-Dioxa-12-azoniapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaen-17-olate](https://plantaedb.com/storage/docs/compounds/2023/11/653fc570-856b-11ee-a2f2-c1ac145fa8c3.jpg "2D Structure of 5,7-Dioxa-12-azoniapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaen-17-olate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9650 | 96.50% |
| Caco-2 | + | 0.8716 | 87.16% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.7089 | 70.89% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.9295 | 92.95% |
| OATP1B3 inhibitior | + | 0.9408 | 94.08% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.5711 | 57.11% |
| P-glycoprotein inhibitior | - | 0.8831 | 88.31% |
| P-glycoprotein substrate | - | 0.8942 | 89.42% |
| CYP3A4 substrate | - | 0.5362 | 53.62% |
| CYP2C9 substrate | + | 0.7983 | 79.83% |
| CYP2D6 substrate | - | 0.7158 | 71.58% |
| CYP3A4 inhibition | - | 0.7001 | 70.01% |
| CYP2C9 inhibition | - | 0.8942 | 89.42% |
| CYP2C19 inhibition | - | 0.7574 | 75.74% |
| CYP2D6 inhibition | + | 0.5965 | 59.65% |
| CYP1A2 inhibition | + | 0.7757 | 77.57% |
| CYP2C8 inhibition | - | 0.8596 | 85.96% |
| CYP inhibitory promiscuity | - | 0.6371 | 63.71% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6207 | 62.07% |
| Eye corrosion | - | 0.9829 | 98.29% |
| Eye irritation | + | 0.5347 | 53.47% |
| Skin irritation | - | 0.6947 | 69.47% |
| Skin corrosion | - | 0.9233 | 92.33% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5608 | 56.08% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.7302 | 73.02% |
| skin sensitisation | - | 0.8415 | 84.15% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.6332 | 63.32% |
| Acute Oral Toxicity (c) | III | 0.4689 | 46.89% |
| Estrogen receptor binding | + | 0.6780 | 67.80% |
| Androgen receptor binding | + | 0.5810 | 58.10% |
| Thyroid receptor binding | + | 0.6449 | 64.49% |
| Glucocorticoid receptor binding | + | 0.6375 | 63.75% |
| Aromatase binding | + | 0.7440 | 74.40% |
| PPAR gamma | + | 0.8545 | 85.45% |
| Honey bee toxicity | - | 0.6798 | 67.98% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.6792 | 67.92% |
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 |
|---|---|---|---|---|
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.41% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.19% | 91.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 92.05% | 94.80% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.89% | 93.40% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.51% | 93.99% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 85.27% | 82.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.89% | 95.56% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 84.55% | 88.84% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 83.63% | 83.57% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 81.89% | 80.96% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.82% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.29% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.38% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 44559260 |
| LOTUS | LTS0224128 |
| wikiData | Q105384467 |