Diacarperoxide B
| Internal ID | 45ae2541-4cfd-4c49-959e-f39f52e47157 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | methyl (2S)-2-[(3S,6R)-6-(4,4-dimethyl-3,8-dioxononyl)-6-methyldioxan-3-yl]propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H34O6/c1-14(21)8-7-11-19(3,4)17(22)10-13-20(5)12-9-16(25-26-20)15(2)18(23)24-6/h15-16H,7-13H2,1-6H3/t15-,16-,20+/m0/s1 |
| InChI Key | OQQQVWCMVDRPGR-TWOQFEAHSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C20H34O6 |
| Molecular Weight | 370.50 g/mol |
| Exact Mass | 370.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.80 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| CHEMBL493213 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9236 | 92.36% |
| Caco-2 | + | 0.6382 | 63.82% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7964 | 79.64% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.8947 | 89.47% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7378 | 73.78% |
| P-glycoprotein inhibitior | - | 0.4910 | 49.10% |
| P-glycoprotein substrate | - | 0.5339 | 53.39% |
| CYP3A4 substrate | + | 0.6532 | 65.32% |
| CYP2C9 substrate | - | 0.7907 | 79.07% |
| CYP2D6 substrate | - | 0.8639 | 86.39% |
| CYP3A4 inhibition | - | 0.8622 | 86.22% |
| CYP2C9 inhibition | - | 0.7555 | 75.55% |
| CYP2C19 inhibition | - | 0.8342 | 83.42% |
| CYP2D6 inhibition | - | 0.9338 | 93.38% |
| CYP1A2 inhibition | - | 0.8286 | 82.86% |
| CYP2C8 inhibition | - | 0.6674 | 66.74% |
| CYP inhibitory promiscuity | - | 0.9604 | 96.04% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6632 | 66.32% |
| Eye corrosion | - | 0.8975 | 89.75% |
| Eye irritation | - | 0.8374 | 83.74% |
| Skin irritation | - | 0.7808 | 78.08% |
| Skin corrosion | - | 0.9773 | 97.73% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5125 | 51.25% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6601 | 66.01% |
| skin sensitisation | - | 0.7875 | 78.75% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.8222 | 82.22% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6082 | 60.82% |
| Acute Oral Toxicity (c) | III | 0.5962 | 59.62% |
| Estrogen receptor binding | + | 0.7704 | 77.04% |
| Androgen receptor binding | - | 0.5789 | 57.89% |
| Thyroid receptor binding | + | 0.5684 | 56.84% |
| Glucocorticoid receptor binding | + | 0.6264 | 62.64% |
| Aromatase binding | - | 0.5286 | 52.86% |
| PPAR gamma | + | 0.5819 | 58.19% |
| Honey bee toxicity | - | 0.8232 | 82.32% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.8797 | 87.97% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.39% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.18% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.11% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.55% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.39% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.89% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.78% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.74% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.62% | 98.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.57% | 94.33% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.38% | 95.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.90% | 91.07% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.16% | 94.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.77% | 92.88% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.39% | 92.62% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.44% | 89.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.23% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.11% | 93.56% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.48% | 92.78% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.16% | 97.79% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.00% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 80.82% | 97.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.60% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.34% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10992296 |
| LOTUS | LTS0027993 |
| wikiData | Q105197153 |