(+)-epoxyserinone B
| Internal ID | 5dc47d43-8bfb-4357-89f4-eb5d24a908b1 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (1S,3R)-7-hydroxy-6-methoxy-3,9-dimethyl-2,8-dioxatricyclo[5.3.0.01,3]dec-5-en-4-one |
| SMILES (Canonical) | CC1CC23C(O2)(C(=O)C=C(C3(O1)O)OC)C |
| SMILES (Isomeric) | CC1C[C@@]23[C@@](O2)(C(=O)C=C(C3(O1)O)OC)C |
| InChI | InChI=1S/C11H14O5/c1-6-5-10-9(2,16-10)7(12)4-8(14-3)11(10,13)15-6/h4,6,13H,5H2,1-3H3/t6?,9-,10-,11?/m0/s1 |
| InChI Key | GGPRMSQKBVQHAH-NBHGFOHDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C11H14O5 |
| Molecular Weight | 226.23 g/mol |
| Exact Mass | 226.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 68.30 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | 0.12 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| (1S,3R)-7-hydroxy-6-methoxy-3,9-dimethyl-2,8-dioxatricyclo[5.3.0.01,3]dec-5-en-4-one |
| (1S,3R)-7-hydroxy-6-methoxy-3,9-dimethyl-2,8-dioxatricyclo(5.3.0.01,3)dec-5-en-4-one |
| RefChem:67361 |
| CHEMBL502785 |
| CHEBI:197686 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9791 | 97.91% |
| Caco-2 | + | 0.7440 | 74.40% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5517 | 55.17% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.9221 | 92.21% |
| OATP1B3 inhibitior | + | 0.8250 | 82.50% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8664 | 86.64% |
| P-glycoprotein inhibitior | - | 0.9386 | 93.86% |
| P-glycoprotein substrate | - | 0.8804 | 88.04% |
| CYP3A4 substrate | + | 0.5805 | 58.05% |
| CYP2C9 substrate | - | 0.8084 | 80.84% |
| CYP2D6 substrate | - | 0.8531 | 85.31% |
| CYP3A4 inhibition | - | 0.5821 | 58.21% |
| CYP2C9 inhibition | - | 0.8401 | 84.01% |
| CYP2C19 inhibition | - | 0.7692 | 76.92% |
| CYP2D6 inhibition | - | 0.9394 | 93.94% |
| CYP1A2 inhibition | - | 0.7249 | 72.49% |
| CYP2C8 inhibition | - | 0.9255 | 92.55% |
| CYP inhibitory promiscuity | - | 0.8656 | 86.56% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4543 | 45.43% |
| Eye corrosion | - | 0.9834 | 98.34% |
| Eye irritation | + | 0.5399 | 53.99% |
| Skin irritation | - | 0.6435 | 64.35% |
| Skin corrosion | - | 0.9045 | 90.45% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8696 | 86.96% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5490 | 54.90% |
| skin sensitisation | - | 0.7680 | 76.80% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.3161 | 31.61% |
| Estrogen receptor binding | + | 0.6609 | 66.09% |
| Androgen receptor binding | + | 0.6717 | 67.17% |
| Thyroid receptor binding | + | 0.5361 | 53.61% |
| Glucocorticoid receptor binding | - | 0.6177 | 61.77% |
| Aromatase binding | - | 0.7216 | 72.16% |
| PPAR gamma | - | 0.5151 | 51.51% |
| Honey bee toxicity | - | 0.8961 | 89.61% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8990 | 89.90% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.24% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.49% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.09% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.25% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.41% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.29% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.24% | 97.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.78% | 96.77% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.92% | 94.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.79% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.62% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.41% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.51% | 91.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21576221 |
| LOTUS | LTS0065953 |
| wikiData | Q75053312 |