Benzocamphorin E
| Internal ID | 76c3b154-ff4f-4fcb-b655-baeadadc4df6 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | 5-(4-hydroxy-7-methoxy-6-methyl-1,3-benzodioxol-5-yl)-7-methoxy-6-methyl-1,3-benzodioxol-4-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H18O8/c1-7-9(11(19)15-17(13(7)21-3)25-5-23-15)10-8(2)14(22-4)18-16(12(10)20)24-6-26-18/h19-20H,5-6H2,1-4H3 |
| InChI Key | GCHMSLBRCLIDEX-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H18O8 |
| Molecular Weight | 362.30 g/mol |
| Exact Mass | 362.10016753 g/mol |
| Topological Polar Surface Area (TPSA) | 95.80 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.86 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| 5-(4-hydroxy-7-methoxy-6-methyl-1,3-benzodioxol-5-yl)-7-methoxy-6-methyl-1,3-benzodioxol-4-ol |
| RefChem:118265 |
| SCHEMBL15499652 |
| CHEBI:227807 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9323 | 93.23% |
| Caco-2 | + | 0.5564 | 55.64% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7273 | 72.73% |
| OATP2B1 inhibitior | - | 0.8544 | 85.44% |
| OATP1B1 inhibitior | + | 0.9108 | 91.08% |
| OATP1B3 inhibitior | + | 0.9384 | 93.84% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5441 | 54.41% |
| P-glycoprotein inhibitior | - | 0.6059 | 60.59% |
| P-glycoprotein substrate | - | 0.9583 | 95.83% |
| CYP3A4 substrate | - | 0.5827 | 58.27% |
| CYP2C9 substrate | - | 0.7907 | 79.07% |
| CYP2D6 substrate | - | 0.6622 | 66.22% |
| CYP3A4 inhibition | + | 0.6096 | 60.96% |
| CYP2C9 inhibition | + | 0.8850 | 88.50% |
| CYP2C19 inhibition | + | 0.8325 | 83.25% |
| CYP2D6 inhibition | - | 0.6315 | 63.15% |
| CYP1A2 inhibition | - | 0.7639 | 76.39% |
| CYP2C8 inhibition | - | 0.7977 | 79.77% |
| CYP inhibitory promiscuity | + | 0.9266 | 92.66% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9408 | 94.08% |
| Carcinogenicity (trinary) | Non-required | 0.3720 | 37.20% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | + | 0.8223 | 82.23% |
| Skin irritation | - | 0.8156 | 81.56% |
| Skin corrosion | - | 0.9594 | 95.94% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5157 | 51.57% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8319 | 83.19% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7935 | 79.35% |
| Acute Oral Toxicity (c) | III | 0.6547 | 65.47% |
| Estrogen receptor binding | + | 0.8691 | 86.91% |
| Androgen receptor binding | - | 0.6912 | 69.12% |
| Thyroid receptor binding | + | 0.6045 | 60.45% |
| Glucocorticoid receptor binding | + | 0.7473 | 74.73% |
| Aromatase binding | + | 0.6811 | 68.11% |
| PPAR gamma | + | 0.6622 | 66.22% |
| Honey bee toxicity | - | 0.9540 | 95.40% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9413 | 94.13% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.48% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.12% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.06% | 94.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.09% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.05% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.45% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.05% | 92.62% |
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 | 89989916 |
| LOTUS | LTS0030720 |
| wikiData | Q77514013 |