2-Hydroxy-7-methoxy-10,13-dimethyl-9-oxo-10-azoniapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),3(8),4,6,11,13,15(19),16-octaen-18-olate
| Internal ID | c16cb053-688e-4434-a312-3380e33d1aa7 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | 2-hydroxy-7-methoxy-10,13-dimethyl-9-oxo-10-azoniapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),3(8),4,6,11,13,15(19),16-octaen-18-olate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H17NO4/c1-11-9-12-7-8-15(23)19-17(12)14(10-11)22(2)20(24)18-13(21(19,22)25)5-4-6-16(18)26-3/h4-10,25H,1-3H3 |
| InChI Key | DZVWGUSBMQWKQX-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H17NO4 |
| Molecular Weight | 347.40 g/mol |
| Exact Mass | 347.11575802 g/mol |
| Topological Polar Surface Area (TPSA) | 69.60 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 2.53 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 2-Hydroxy-7-methoxy-10,13-dimethyl-9-oxo-10-azoniapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),3(8),4,6,11,13,15(19),16-octaen-18-olate](https://plantaedb.com/storage/docs/compounds/2023/11/10415e10-7e7e-11ee-82db-3f99c267391e.jpg "2D Structure of 2-Hydroxy-7-methoxy-10,13-dimethyl-9-oxo-10-azoniapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),3(8),4,6,11,13,15(19),16-octaen-18-olate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7038 | 70.38% |
| Caco-2 | + | 0.7567 | 75.67% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6154 | 61.54% |
| OATP2B1 inhibitior | - | 0.5727 | 57.27% |
| OATP1B1 inhibitior | + | 0.9043 | 90.43% |
| OATP1B3 inhibitior | + | 0.9414 | 94.14% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7650 | 76.50% |
| P-glycoprotein inhibitior | - | 0.4355 | 43.55% |
| P-glycoprotein substrate | - | 0.7392 | 73.92% |
| CYP3A4 substrate | + | 0.5862 | 58.62% |
| CYP2C9 substrate | - | 0.8028 | 80.28% |
| CYP2D6 substrate | - | 0.8449 | 84.49% |
| CYP3A4 inhibition | - | 0.8004 | 80.04% |
| CYP2C9 inhibition | - | 0.8577 | 85.77% |
| CYP2C19 inhibition | - | 0.5936 | 59.36% |
| CYP2D6 inhibition | - | 0.8736 | 87.36% |
| CYP1A2 inhibition | - | 0.5875 | 58.75% |
| CYP2C8 inhibition | + | 0.5974 | 59.74% |
| CYP inhibitory promiscuity | - | 0.7164 | 71.64% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.4215 | 42.15% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | + | 0.5276 | 52.76% |
| Skin irritation | - | 0.8281 | 82.81% |
| Skin corrosion | - | 0.9563 | 95.63% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.8059 | 80.59% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.9224 | 92.24% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5157 | 51.57% |
| Acute Oral Toxicity (c) | III | 0.4467 | 44.67% |
| Estrogen receptor binding | + | 0.9279 | 92.79% |
| Androgen receptor binding | + | 0.7546 | 75.46% |
| Thyroid receptor binding | + | 0.7704 | 77.04% |
| Glucocorticoid receptor binding | + | 0.8811 | 88.11% |
| Aromatase binding | + | 0.7552 | 75.52% |
| PPAR gamma | + | 0.7346 | 73.46% |
| Honey bee toxicity | - | 0.9238 | 92.38% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8950 | 89.50% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.48% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.17% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.69% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.58% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.37% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.70% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.70% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.18% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.87% | 96.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.40% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.08% | 99.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.00% | 96.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.73% | 85.14% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.20% | 93.31% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 81.91% | 100.00% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 80.82% | 94.03% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.75% | 97.21% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.15% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163192541 |
| LOTUS | LTS0246887 |
| wikiData | Q104992055 |