Eremopetasinorone A
| Internal ID | f3fc02d0-0cb3-4205-ab0a-457816f6a2ad |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones |
| IUPAC Name | (3aR,4R,7aR)-2-acetyl-3a,4-dimethyl-4,6,7,7a-tetrahydro-1H-inden-5-one |
| SMILES (Canonical) | CC1C(=O)CCC2C1(C=C(C2)C(=O)C)C |
| SMILES (Isomeric) | C[C@H]1C(=O)CC[C@H]2[C@@]1(C=C(C2)C(=O)C)C |
| InChI | InChI=1S/C13H18O2/c1-8-12(15)5-4-11-6-10(9(2)14)7-13(8,11)3/h7-8,11H,4-6H2,1-3H3/t8-,11+,13+/m0/s1 |
| InChI Key | JJZRURWGJILXRH-RLCGTCKNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H18O2 |
| Molecular Weight | 206.28 g/mol |
| Exact Mass | 206.130679813 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.53 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| CHEBI:168727 |
| DTXSID801145916 |
| (3aR,4R,7aR)-2-acetyl-3a,4-dimethyl-4,6,7,7a-tetrahydro-1H-inden-5-one |
| (3aR,4R,7aR)-2-Acetyl-1,3a,4,6,7,7a-hexahydro-3a,4-dimethyl-5H-inden-5-one |
| 182127-76-0 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.8546 | 85.46% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6369 | 63.69% |
| OATP2B1 inhibitior | - | 0.8489 | 84.89% |
| OATP1B1 inhibitior | + | 0.9139 | 91.39% |
| OATP1B3 inhibitior | + | 0.9669 | 96.69% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.8803 | 88.03% |
| P-glycoprotein inhibitior | - | 0.9481 | 94.81% |
| P-glycoprotein substrate | - | 0.8483 | 84.83% |
| CYP3A4 substrate | + | 0.5258 | 52.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8495 | 84.95% |
| CYP3A4 inhibition | - | 0.7708 | 77.08% |
| CYP2C9 inhibition | - | 0.9318 | 93.18% |
| CYP2C19 inhibition | - | 0.8097 | 80.97% |
| CYP2D6 inhibition | - | 0.9345 | 93.45% |
| CYP1A2 inhibition | - | 0.8014 | 80.14% |
| CYP2C8 inhibition | - | 0.9385 | 93.85% |
| CYP inhibitory promiscuity | - | 0.8516 | 85.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4893 | 48.93% |
| Eye corrosion | - | 0.9692 | 96.92% |
| Eye irritation | - | 0.6416 | 64.16% |
| Skin irritation | + | 0.7025 | 70.25% |
| Skin corrosion | - | 0.9476 | 94.76% |
| Ames mutagenesis | - | 0.7528 | 75.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4829 | 48.29% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.6908 | 69.08% |
| skin sensitisation | + | 0.8101 | 81.01% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.4563 | 45.63% |
| Acute Oral Toxicity (c) | III | 0.6447 | 64.47% |
| Estrogen receptor binding | - | 0.7778 | 77.78% |
| Androgen receptor binding | - | 0.5730 | 57.30% |
| Thyroid receptor binding | - | 0.7806 | 78.06% |
| Glucocorticoid receptor binding | - | 0.8073 | 80.73% |
| Aromatase binding | - | 0.6770 | 67.70% |
| PPAR gamma | - | 0.8439 | 84.39% |
| Honey bee toxicity | - | 0.9242 | 92.42% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9189 | 91.89% |
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 | 95.28% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.34% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.46% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.08% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.42% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.07% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.06% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.39% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.27% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.38% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.29% | 89.00% |
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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| PubChem | 10584415 |
| NPASS | NPC150628 |
| LOTUS | LTS0136386 |
| wikiData | Q105130078 |