22-Epoxyberkeleydione
| Internal ID | 79a55b3a-28c5-414d-9489-cad9863ec4a2 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | methyl (1R,2S,12S,14R,16S,18R)-16-hydroxy-2,6,6,11,14,16-hexamethyl-8,15,17-trioxospiro[7-oxatetracyclo[12.3.1.02,12.05,10]octadeca-4,10-diene-18,2'-oxirane]-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H32O8/c1-13-14-10-17(27)34-21(2,3)15(14)8-9-22(4)16(13)11-23(5)18(28)24(6,31)19(29)26(22,20(30)32-7)25(23)12-33-25/h8,16,31H,9-12H2,1-7H3/t16-,22-,23-,24-,25+,26+/m0/s1 |
| InChI Key | DRMIYYPESWIXHQ-PSNFPAJSSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C26H32O8 |
| Molecular Weight | 472.50 g/mol |
| Exact Mass | 472.20971797 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 2.22 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| CHEMBL3915632 |
| Methyl (1R,2S,12S,14R,16S,18R)-16-hydroxy-2,6,6,11,14,16-hexamethyl-8,15,17-trioxospiro[7-oxatetracyclo[12.3.1.02,12.05,10]octadeca-4,10-diene-18,2'-oxirane]-1-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9618 | 96.18% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8120 | 81.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8728 | 87.28% |
| OATP1B3 inhibitior | + | 0.9363 | 93.63% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8469 | 84.69% |
| P-glycoprotein inhibitior | - | 0.4486 | 44.86% |
| P-glycoprotein substrate | + | 0.6044 | 60.44% |
| CYP3A4 substrate | + | 0.6658 | 66.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8825 | 88.25% |
| CYP3A4 inhibition | - | 0.7391 | 73.91% |
| CYP2C9 inhibition | - | 0.8551 | 85.51% |
| CYP2C19 inhibition | - | 0.8635 | 86.35% |
| CYP2D6 inhibition | - | 0.9344 | 93.44% |
| CYP1A2 inhibition | - | 0.7943 | 79.43% |
| CYP2C8 inhibition | + | 0.5523 | 55.23% |
| CYP inhibitory promiscuity | - | 0.9446 | 94.46% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5959 | 59.59% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.8817 | 88.17% |
| Skin irritation | - | 0.6640 | 66.40% |
| Skin corrosion | - | 0.9389 | 93.89% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4643 | 46.43% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5249 | 52.49% |
| skin sensitisation | - | 0.7885 | 78.85% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.5897 | 58.97% |
| Acute Oral Toxicity (c) | I | 0.4744 | 47.44% |
| Estrogen receptor binding | + | 0.6212 | 62.12% |
| Androgen receptor binding | + | 0.7286 | 72.86% |
| Thyroid receptor binding | + | 0.7093 | 70.93% |
| Glucocorticoid receptor binding | + | 0.7030 | 70.30% |
| Aromatase binding | + | 0.7558 | 75.58% |
| PPAR gamma | + | 0.6336 | 63.36% |
| Honey bee toxicity | - | 0.7350 | 73.50% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9828 | 98.28% |
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 | 99.11% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.24% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.98% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.82% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.82% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.27% | 85.14% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.13% | 98.03% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.64% | 91.24% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.36% | 94.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.89% | 97.79% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.50% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.28% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.24% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.20% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.80% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.17% | 92.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.99% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.42% | 99.17% |
| CHEMBL5028 | O14672 | ADAM10 | 80.39% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.31% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 24809133 |
| LOTUS | LTS0125719 |
| wikiData | Q104987509 |