7,8-Epoxyzahavin A
| Internal ID | 520b3eed-b1d4-459c-ae05-070679515bb7 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(1S,4S,6S,10R,11R)-14-(1,3-diacetyloxy-4-methylpent-4-enyl)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H36O8/c1-14(2)21(31-16(4)27)12-22(32-17(5)28)20-13-30-25(33-18(6)29)24-15(3)8-9-23-26(7,34-23)11-10-19(20)24/h13,19,21-25H,1,3,8-12H2,2,4-7H3/t19-,21?,22?,23+,24+,25-,26+/m1/s1 |
| InChI Key | SZTGVAKQVBJJHW-DUIVHFCPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H36O8 |
| Molecular Weight | 476.60 g/mol |
| Exact Mass | 476.24101810 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 4.14 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| CHEMBL516526 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9715 | 97.15% |
| Caco-2 | - | 0.7000 | 70.00% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6817 | 68.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8592 | 85.92% |
| OATP1B3 inhibitior | + | 0.9112 | 91.12% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9646 | 96.46% |
| P-glycoprotein inhibitior | + | 0.7537 | 75.37% |
| P-glycoprotein substrate | - | 0.5167 | 51.67% |
| CYP3A4 substrate | + | 0.6739 | 67.39% |
| CYP2C9 substrate | - | 0.7968 | 79.68% |
| CYP2D6 substrate | - | 0.8610 | 86.10% |
| CYP3A4 inhibition | - | 0.6661 | 66.61% |
| CYP2C9 inhibition | - | 0.8549 | 85.49% |
| CYP2C19 inhibition | - | 0.8376 | 83.76% |
| CYP2D6 inhibition | - | 0.9405 | 94.05% |
| CYP1A2 inhibition | - | 0.6123 | 61.23% |
| CYP2C8 inhibition | + | 0.6250 | 62.50% |
| CYP inhibitory promiscuity | - | 0.9206 | 92.06% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6773 | 67.73% |
| Eye corrosion | - | 0.9745 | 97.45% |
| Eye irritation | - | 0.8729 | 87.29% |
| Skin irritation | - | 0.5659 | 56.59% |
| Skin corrosion | - | 0.9253 | 92.53% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.6723 | 67.23% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.4909 | 49.09% |
| Acute Oral Toxicity (c) | III | 0.6375 | 63.75% |
| Estrogen receptor binding | + | 0.8468 | 84.68% |
| Androgen receptor binding | + | 0.5975 | 59.75% |
| Thyroid receptor binding | + | 0.6368 | 63.68% |
| Glucocorticoid receptor binding | + | 0.8384 | 83.84% |
| Aromatase binding | + | 0.6998 | 69.98% |
| PPAR gamma | + | 0.7348 | 73.48% |
| Honey bee toxicity | - | 0.7445 | 74.45% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9839 | 98.39% |
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 | 96.36% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.48% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.81% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.69% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.33% | 98.95% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 87.67% | 97.28% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.48% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.40% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.28% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.20% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.16% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.56% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.62% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10576568 |
| LOTUS | LTS0143753 |
| wikiData | Q105264403 |