9,10-Epoxyeremanthin
| Internal ID | 55a1a503-25e2-4cdd-8c07-091b81bf604d |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (1R,2S,4R,6S,10S,11R)-2-methyl-7,12-dimethylidene-3,9-dioxatetracyclo[9.3.0.02,4.06,10]tetradecan-8-one |
| SMILES (Canonical) | CC12C3CCC(=C)C3C4C(CC1O2)C(=C)C(=O)O4 |
| SMILES (Isomeric) | C[C@]12[C@@H]3CCC(=C)[C@@H]3[C@@H]4[C@@H](C[C@H]1O2)C(=C)C(=O)O4 |
| InChI | InChI=1S/C15H18O3/c1-7-4-5-10-12(7)13-9(8(2)14(16)17-13)6-11-15(10,3)18-11/h9-13H,1-2,4-6H2,3H3/t9-,10+,11+,12-,13-,15-/m0/s1 |
| InChI Key | JFFHVIUZNPTGGR-WJLGXSQGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H18O3 |
| Molecular Weight | 246.30 g/mol |
| Exact Mass | 246.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 38.80 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.23 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| CHEMBL507833 |
| CHEBI:182568 |
| (1R,2S,4R,6S,10S,11R)-2-methyl-7,12-dimethylidene-3,9-dioxatetracyclo[9.3.0.02,4.06,10]tetradecan-8-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | + | 0.6891 | 68.91% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5713 | 57.13% |
| OATP2B1 inhibitior | - | 0.8559 | 85.59% |
| OATP1B1 inhibitior | + | 0.8806 | 88.06% |
| OATP1B3 inhibitior | + | 0.9544 | 95.44% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.9606 | 96.06% |
| P-glycoprotein inhibitior | - | 0.8795 | 87.95% |
| P-glycoprotein substrate | - | 0.8109 | 81.09% |
| CYP3A4 substrate | + | 0.6094 | 60.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8455 | 84.55% |
| CYP3A4 inhibition | - | 0.8571 | 85.71% |
| CYP2C9 inhibition | - | 0.8962 | 89.62% |
| CYP2C19 inhibition | - | 0.7600 | 76.00% |
| CYP2D6 inhibition | - | 0.9305 | 93.05% |
| CYP1A2 inhibition | + | 0.7203 | 72.03% |
| CYP2C8 inhibition | - | 0.7272 | 72.72% |
| CYP inhibitory promiscuity | - | 0.9173 | 91.73% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5414 | 54.14% |
| Eye corrosion | - | 0.9568 | 95.68% |
| Eye irritation | - | 0.6291 | 62.91% |
| Skin irritation | - | 0.5729 | 57.29% |
| Skin corrosion | - | 0.8410 | 84.10% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6632 | 66.32% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.8625 | 86.25% |
| skin sensitisation | + | 0.4839 | 48.39% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.7387 | 73.87% |
| Acute Oral Toxicity (c) | III | 0.5757 | 57.57% |
| Estrogen receptor binding | + | 0.7351 | 73.51% |
| Androgen receptor binding | + | 0.6646 | 66.46% |
| Thyroid receptor binding | - | 0.5798 | 57.98% |
| Glucocorticoid receptor binding | + | 0.7318 | 73.18% |
| Aromatase binding | - | 0.5992 | 59.92% |
| PPAR gamma | - | 0.5193 | 51.93% |
| Honey bee toxicity | - | 0.6645 | 66.45% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9325 | 93.25% |
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 | 96.40% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.03% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.17% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.07% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.90% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.17% | 97.79% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.32% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.28% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.19% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.75% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.88% | 95.89% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 80.69% | 91.76% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.51% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21672185 |
| LOTUS | LTS0173436 |
| wikiData | Q105126673 |