diacarperoxide E
| Internal ID | dcf1b665-1881-4c65-a276-9f92b718badf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl (2S)-2-[(3S,6S)-6-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoate |
| SMILES (Canonical) | CC1=C(C2(CCCC(C2CC1=O)(C)C)C)CCC3(CCC(OO3)C(C)C(=O)OC)C |
| SMILES (Isomeric) | CC1=C([C@]2(CCCC([C@@H]2CC1=O)(C)C)C)CC[C@]3(CC[C@H](OO3)[C@H](C)C(=O)OC)C |
| InChI | InChI=1S/C25H40O5/c1-16-18(25(6)12-8-11-23(3,4)21(25)15-19(16)26)9-13-24(5)14-10-20(29-30-24)17(2)22(27)28-7/h17,20-21H,8-15H2,1-7H3/t17-,20-,21-,24-,25+/m0/s1 |
| InChI Key | PDWDODCLXVJGRQ-DAVJFCAASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H40O5 |
| Molecular Weight | 420.60 g/mol |
| Exact Mass | 420.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 5.57 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| CHEMBL526338 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9792 | 97.92% |
| Caco-2 | - | 0.5127 | 51.27% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7184 | 71.84% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8374 | 83.74% |
| OATP1B3 inhibitior | + | 0.9213 | 92.13% |
| MATE1 inhibitior | + | 0.6200 | 62.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.7216 | 72.16% |
| P-glycoprotein inhibitior | + | 0.6870 | 68.70% |
| P-glycoprotein substrate | - | 0.6075 | 60.75% |
| CYP3A4 substrate | + | 0.6749 | 67.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9009 | 90.09% |
| CYP3A4 inhibition | - | 0.6444 | 64.44% |
| CYP2C9 inhibition | - | 0.8884 | 88.84% |
| CYP2C19 inhibition | - | 0.8704 | 87.04% |
| CYP2D6 inhibition | - | 0.9450 | 94.50% |
| CYP1A2 inhibition | - | 0.7490 | 74.90% |
| CYP2C8 inhibition | + | 0.4889 | 48.89% |
| CYP inhibitory promiscuity | - | 0.8610 | 86.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6551 | 65.51% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.8612 | 86.12% |
| Skin irritation | - | 0.6604 | 66.04% |
| Skin corrosion | - | 0.9398 | 93.98% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4406 | 44.06% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5073 | 50.73% |
| skin sensitisation | - | 0.7750 | 77.50% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6018 | 60.18% |
| Acute Oral Toxicity (c) | III | 0.5116 | 51.16% |
| Estrogen receptor binding | + | 0.8217 | 82.17% |
| Androgen receptor binding | + | 0.6634 | 66.34% |
| Thyroid receptor binding | + | 0.6442 | 64.42% |
| Glucocorticoid receptor binding | + | 0.7528 | 75.28% |
| Aromatase binding | + | 0.6707 | 67.07% |
| PPAR gamma | + | 0.7698 | 76.98% |
| Honey bee toxicity | - | 0.7832 | 78.32% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9881 | 98.81% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.11% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.67% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.86% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.34% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.20% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.01% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.64% | 96.77% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.07% | 90.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.50% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.26% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.18% | 94.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.62% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.24% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 82.80% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.58% | 95.89% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.92% | 94.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.91% | 82.69% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.30% | 97.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.03% | 93.56% |
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 | 44586758 |
| LOTUS | LTS0115363 |
| wikiData | Q105206796 |