3-ethyl-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one
| Internal ID | ec654fe6-2e8b-4d3b-9f81-7c3d9ce3aeeb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 3-ethyl-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one |
| SMILES (Canonical) | CCC1C2C(CCC(=C)C2CC1=O)C(C)C |
| SMILES (Isomeric) | CCC1C2C(CCC(=C)C2CC1=O)C(C)C |
| InChI | InChI=1S/C15H24O/c1-5-11-14(16)8-13-10(4)6-7-12(9(2)3)15(11)13/h9,11-13,15H,4-8H2,1-3H3 |
| InChI Key | FEVSDGLWKNZTPF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O |
| Molecular Weight | 220.35 g/mol |
| Exact Mass | 220.182715385 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.84 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8409 | 84.09% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4352 | 43.52% |
| OATP2B1 inhibitior | - | 0.8500 | 85.00% |
| OATP1B1 inhibitior | + | 0.8765 | 87.65% |
| OATP1B3 inhibitior | + | 0.9116 | 91.16% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9028 | 90.28% |
| P-glycoprotein inhibitior | - | 0.9202 | 92.02% |
| P-glycoprotein substrate | - | 0.8906 | 89.06% |
| CYP3A4 substrate | - | 0.5505 | 55.05% |
| CYP2C9 substrate | - | 0.8058 | 80.58% |
| CYP2D6 substrate | - | 0.7529 | 75.29% |
| CYP3A4 inhibition | - | 0.9403 | 94.03% |
| CYP2C9 inhibition | - | 0.8501 | 85.01% |
| CYP2C19 inhibition | - | 0.7384 | 73.84% |
| CYP2D6 inhibition | - | 0.9319 | 93.19% |
| CYP1A2 inhibition | - | 0.6186 | 61.86% |
| CYP2C8 inhibition | - | 0.9464 | 94.64% |
| CYP inhibitory promiscuity | - | 0.5649 | 56.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6099 | 60.99% |
| Eye corrosion | - | 0.9352 | 93.52% |
| Eye irritation | + | 0.9625 | 96.25% |
| Skin irritation | + | 0.5836 | 58.36% |
| Skin corrosion | - | 0.9670 | 96.70% |
| Ames mutagenesis | - | 0.7370 | 73.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4708 | 47.08% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | + | 0.8699 | 86.99% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.4767 | 47.67% |
| Acute Oral Toxicity (c) | III | 0.6237 | 62.37% |
| Estrogen receptor binding | - | 0.8408 | 84.08% |
| Androgen receptor binding | + | 0.5848 | 58.48% |
| Thyroid receptor binding | - | 0.7234 | 72.34% |
| Glucocorticoid receptor binding | - | 0.7678 | 76.78% |
| Aromatase binding | - | 0.9188 | 91.88% |
| PPAR gamma | - | 0.8954 | 89.54% |
| Honey bee toxicity | - | 0.9153 | 91.53% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9900 | 99.00% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.52% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.80% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.45% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.67% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.34% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.34% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.28% | 96.47% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.54% | 96.43% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.30% | 98.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.16% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.90% | 100.00% |
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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| There are no matching plants. |
| PubChem | 14543715 |
| LOTUS | LTS0141762 |
| wikiData | Q104994227 |