CID 124116264
| Internal ID | 5bc089c0-af18-4df8-9542-6eb0639242f7 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | 9-hydroxy-7,9-dimethoxy-13-methyl-10-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1,3(8),4,6,11,13,15(19),16-octaen-18-one |
| SMILES (Canonical) | CC1=CC2=C3C(=C1)N4C(=C3C(=O)C=C2)C5=C(C4(O)OC)C(=CC=C5)OC |
| SMILES (Isomeric) | CC1=CC2=C3C(=C1)N4C(=C3C(=O)C=C2)C5=C(C4(O)OC)C(=CC=C5)OC |
| InChI | InChI=1S/C21H17NO4/c1-11-9-12-7-8-15(23)18-17(12)14(10-11)22-20(18)13-5-4-6-16(25-2)19(13)21(22,24)26-3/h4-10,24H,1-3H3 |
| InChI Key | MXYQVPQMJGTVFT-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H17NO4 |
| Molecular Weight | 347.40 g/mol |
| Exact Mass | 347.11575802 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.45 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9721 | 97.21% |
| Caco-2 | + | 0.7709 | 77.09% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5510 | 55.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9425 | 94.25% |
| OATP1B3 inhibitior | + | 0.9363 | 93.63% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7549 | 75.49% |
| P-glycoprotein inhibitior | + | 0.6812 | 68.12% |
| P-glycoprotein substrate | - | 0.6293 | 62.93% |
| CYP3A4 substrate | + | 0.6455 | 64.55% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.8308 | 83.08% |
| CYP3A4 inhibition | - | 0.7033 | 70.33% |
| CYP2C9 inhibition | - | 0.8521 | 85.21% |
| CYP2C19 inhibition | - | 0.6085 | 60.85% |
| CYP2D6 inhibition | - | 0.8784 | 87.84% |
| CYP1A2 inhibition | + | 0.5754 | 57.54% |
| CYP2C8 inhibition | - | 0.5764 | 57.64% |
| CYP inhibitory promiscuity | - | 0.5345 | 53.45% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4149 | 41.49% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | + | 0.6696 | 66.96% |
| Skin irritation | - | 0.8419 | 84.19% |
| Skin corrosion | - | 0.9589 | 95.89% |
| Ames mutagenesis | + | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5665 | 56.65% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5320 | 53.20% |
| skin sensitisation | - | 0.9079 | 90.79% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.4676 | 46.76% |
| Acute Oral Toxicity (c) | II | 0.6122 | 61.22% |
| Estrogen receptor binding | + | 0.8895 | 88.95% |
| Androgen receptor binding | + | 0.6860 | 68.60% |
| Thyroid receptor binding | + | 0.7286 | 72.86% |
| Glucocorticoid receptor binding | + | 0.8668 | 86.68% |
| Aromatase binding | + | 0.7106 | 71.06% |
| PPAR gamma | + | 0.7481 | 74.81% |
| Honey bee toxicity | - | 0.8271 | 82.71% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9548 | 95.48% |
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 | 97.84% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.57% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.55% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.28% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.52% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.40% | 98.75% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 91.27% | 96.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.21% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.94% | 94.00% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 89.17% | 80.78% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.53% | 93.31% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.49% | 93.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.15% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.80% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.41% | 96.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.66% | 90.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.54% | 90.24% |
| CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 84.81% | 94.05% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.15% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.43% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.68% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 124116264 |
| LOTUS | LTS0031481 |
| wikiData | Q105174697 |