Botryorhodine J
| Internal ID | 8ab9af30-c83a-4460-b8b4-495dfe6890fc |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 10-(butoxymethyl)-3,9-dihydroxy-1,4,7-trimethylbenzo[b][1,4]benzodioxepin-6-one |
| SMILES (Canonical) | CCCCOCC1=C(C=C(C2=C1OC3=C(C(=C(C=C3C)O)C)OC2=O)C)O |
| SMILES (Isomeric) | CCCCOCC1=C(C=C(C2=C1OC3=C(C(=C(C=C3C)O)C)OC2=O)C)O |
| InChI | InChI=1S/C21H24O6/c1-5-6-7-25-10-14-16(23)8-11(2)17-20(14)26-18-12(3)9-15(22)13(4)19(18)27-21(17)24/h8-9,22-23H,5-7,10H2,1-4H3 |
| InChI Key | PNEVDBWCRSYOTH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24O6 |
| Molecular Weight | 372.40 g/mol |
| Exact Mass | 372.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.66 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| CHEMBL4202576 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9803 | 98.03% |
| Caco-2 | + | 0.7866 | 78.66% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7281 | 72.81% |
| OATP2B1 inhibitior | - | 0.8612 | 86.12% |
| OATP1B1 inhibitior | + | 0.7298 | 72.98% |
| OATP1B3 inhibitior | + | 0.8108 | 81.08% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.6618 | 66.18% |
| P-glycoprotein inhibitior | - | 0.5739 | 57.39% |
| P-glycoprotein substrate | - | 0.8648 | 86.48% |
| CYP3A4 substrate | + | 0.5753 | 57.53% |
| CYP2C9 substrate | - | 0.5660 | 56.60% |
| CYP2D6 substrate | - | 0.8397 | 83.97% |
| CYP3A4 inhibition | - | 0.7318 | 73.18% |
| CYP2C9 inhibition | - | 0.8092 | 80.92% |
| CYP2C19 inhibition | - | 0.6458 | 64.58% |
| CYP2D6 inhibition | - | 0.9057 | 90.57% |
| CYP1A2 inhibition | - | 0.5721 | 57.21% |
| CYP2C8 inhibition | + | 0.7232 | 72.32% |
| CYP inhibitory promiscuity | - | 0.8906 | 89.06% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6408 | 64.08% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | + | 0.7753 | 77.53% |
| Skin irritation | - | 0.8635 | 86.35% |
| Skin corrosion | - | 0.9703 | 97.03% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4093 | 40.93% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5823 | 58.23% |
| skin sensitisation | - | 0.8720 | 87.20% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.4781 | 47.81% |
| Acute Oral Toxicity (c) | III | 0.5548 | 55.48% |
| Estrogen receptor binding | + | 0.9271 | 92.71% |
| Androgen receptor binding | + | 0.6827 | 68.27% |
| Thyroid receptor binding | + | 0.5186 | 51.86% |
| Glucocorticoid receptor binding | + | 0.8804 | 88.04% |
| Aromatase binding | + | 0.8223 | 82.23% |
| PPAR gamma | + | 0.7813 | 78.13% |
| Honey bee toxicity | - | 0.9646 | 96.46% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9942 | 99.42% |
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 | 98.33% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.19% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.76% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.11% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.21% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.17% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.98% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.10% | 94.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.56% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.55% | 89.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.47% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.28% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.14% | 99.23% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.75% | 93.18% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.12% | 91.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.46% | 94.45% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.08% | 96.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139590087 |
| LOTUS | LTS0038696 |
| wikiData | Q104195083 |