(3E,3aS,4S,7aR)-3-ethylidene-7-methylidene-4-propan-2-yl-1,3a,4,5,6,7a-hexahydroinden-2-one
| Internal ID | 58c82180-4407-4754-8718-3b7c5cc4e769 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (3E,3aS,4S,7aR)-3-ethylidene-7-methylidene-4-propan-2-yl-1,3a,4,5,6,7a-hexahydroinden-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O/c1-5-11-14(16)8-13-10(4)6-7-12(9(2)3)15(11)13/h5,9,12-13,15H,4,6-8H2,1-3H3/b11-5-/t12-,13-,15-/m0/s1 |
| InChI Key | PXEXQPYJEJLXLA-LLIXWNAMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H22O |
| Molecular Weight | 218.33 g/mol |
| Exact Mass | 218.167065321 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.76 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9975 | 99.75% |
| Caco-2 | + | 0.7602 | 76.02% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.4997 | 49.97% |
| OATP2B1 inhibitior | - | 0.8536 | 85.36% |
| OATP1B1 inhibitior | + | 0.8648 | 86.48% |
| OATP1B3 inhibitior | + | 0.8071 | 80.71% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.8660 | 86.60% |
| P-glycoprotein inhibitior | - | 0.9213 | 92.13% |
| P-glycoprotein substrate | - | 0.8256 | 82.56% |
| CYP3A4 substrate | - | 0.5251 | 52.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8579 | 85.79% |
| CYP3A4 inhibition | - | 0.9278 | 92.78% |
| CYP2C9 inhibition | - | 0.8748 | 87.48% |
| CYP2C19 inhibition | - | 0.7242 | 72.42% |
| CYP2D6 inhibition | - | 0.9452 | 94.52% |
| CYP1A2 inhibition | - | 0.6443 | 64.43% |
| CYP2C8 inhibition | - | 0.9521 | 95.21% |
| CYP inhibitory promiscuity | - | 0.7966 | 79.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5823 | 58.23% |
| Eye corrosion | - | 0.9167 | 91.67% |
| Eye irritation | + | 0.7506 | 75.06% |
| Skin irritation | + | 0.7026 | 70.26% |
| Skin corrosion | - | 0.9731 | 97.31% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6580 | 65.80% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | + | 0.8892 | 88.92% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.6807 | 68.07% |
| Acute Oral Toxicity (c) | III | 0.5559 | 55.59% |
| Estrogen receptor binding | - | 0.8789 | 87.89% |
| Androgen receptor binding | + | 0.5870 | 58.70% |
| Thyroid receptor binding | - | 0.7013 | 70.13% |
| Glucocorticoid receptor binding | - | 0.7692 | 76.92% |
| Aromatase binding | - | 0.8923 | 89.23% |
| PPAR gamma | - | 0.8568 | 85.68% |
| Honey bee toxicity | - | 0.8219 | 82.19% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9838 | 98.38% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 91.91% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.67% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.04% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.64% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.53% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.13% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.39% | 96.47% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.76% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.20% | 96.43% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.73% | 90.71% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.51% | 97.05% |
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 | 14287228 |
| LOTUS | LTS0080999 |
| wikiData | Q105216149 |