11aH-naphtho[2,3-e][1]benzogallole
| Internal ID | d555edba-a5c0-4c53-aa7d-50f446af3c82 |
| Taxonomy | Benzenoids > Anthracenes |
| IUPAC Name | 11aH-naphtho[2,3-e][1]benzogallole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H11.Ga/c1-2-12-8-5-9-15-10-13-6-3-4-7-14(13)11-16(12)15;/h1-7,9-11,16H; |
| InChI Key | JUFVLHZVURDNQG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H11Ga |
| Molecular Weight | 272.98 g/mol |
| Exact Mass | 272.01165 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 1.15 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 11aH-naphtho[2,3-e][1]benzogallole](https://plantaedb.com/storage/docs/compounds/2023/07/11ah-naphtho23-e1benzogallole.jpg "2D Structure of 11aH-naphtho[2,3-e][1]benzogallole")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | + | 0.7645 | 76.45% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.5114 | 51.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9095 | 90.95% |
| OATP1B3 inhibitior | + | 0.9523 | 95.23% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.6734 | 67.34% |
| P-glycoprotein inhibitior | - | 0.8842 | 88.42% |
| P-glycoprotein substrate | - | 0.7962 | 79.62% |
| CYP3A4 substrate | - | 0.5474 | 54.74% |
| CYP2C9 substrate | + | 0.6027 | 60.27% |
| CYP2D6 substrate | - | 0.7379 | 73.79% |
| CYP3A4 inhibition | - | 0.5995 | 59.95% |
| CYP2C9 inhibition | + | 0.6476 | 64.76% |
| CYP2C19 inhibition | + | 0.7577 | 75.77% |
| CYP2D6 inhibition | + | 0.5248 | 52.48% |
| CYP1A2 inhibition | + | 0.7684 | 76.84% |
| CYP2C8 inhibition | + | 0.4671 | 46.71% |
| CYP inhibitory promiscuity | + | 0.9420 | 94.20% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Non-required | 0.3694 | 36.94% |
| Eye corrosion | - | 0.8056 | 80.56% |
| Eye irritation | + | 0.7577 | 75.77% |
| Skin irritation | + | 0.6237 | 62.37% |
| Skin corrosion | - | 0.8337 | 83.37% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5939 | 59.39% |
| Micronuclear | - | 0.6409 | 64.09% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | + | 0.7088 | 70.88% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7118 | 71.18% |
| Acute Oral Toxicity (c) | III | 0.6549 | 65.49% |
| Estrogen receptor binding | + | 0.9446 | 94.46% |
| Androgen receptor binding | + | 0.6946 | 69.46% |
| Thyroid receptor binding | + | 0.6741 | 67.41% |
| Glucocorticoid receptor binding | + | 0.7829 | 78.29% |
| Aromatase binding | + | 0.9225 | 92.25% |
| PPAR gamma | + | 0.8474 | 84.74% |
| Honey bee toxicity | - | 0.7675 | 76.75% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9844 | 98.44% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.07% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.79% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.66% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.52% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.02% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.64% | 91.49% |
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