Taylorione
| Internal ID | ec9f9f3a-ff3c-463c-8b93-c31640b9020e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 4-[(1S,3R)-2,2-dimethyl-3-(5-methylidenecyclopenten-1-yl)cyclopropyl]butan-2-one |
| SMILES (Canonical) | CC(=O)CCC1C(C1(C)C)C2=CCCC2=C |
| SMILES (Isomeric) | CC(=O)CC[C@H]1[C@H](C1(C)C)C2=CCCC2=C |
| InChI | InChI=1S/C15H22O/c1-10-6-5-7-12(10)14-13(15(14,3)4)9-8-11(2)16/h7,13-14H,1,5-6,8-9H2,2-4H3/t13-,14+/m0/s1 |
| InChI Key | CDXNKWAMDXZEKB-UONOGXRCSA-N |
| Popularity | 1 reference 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 | 2.60 |
| Atomic LogP (AlogP) | 3.90 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| 4-((1S,3R)-2,2-dimethyl-3-(5-methylidenecyclopenten-1-yl)cyclopropyl)butan-2-one |
| 4-[(1S,3R)-2,2-dimethyl-3-(5-methylidenecyclopenten-1-yl)cyclopropyl]butan-2-one |
| RefChem:187609 |
| 55304-00-2 |
| SCHEMBL29713772 |
| DTXSID301346898 |
| DB-305332 |
| Q63392294 |
| 4-[(1S,3r)-2,2-dimethyl-3-(5-methylene-1-cyclopenten-1-yl)cyclopropyl ]-2-butanone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | + | 0.8631 | 86.31% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.3808 | 38.08% |
| OATP2B1 inhibitior | - | 0.8542 | 85.42% |
| OATP1B1 inhibitior | + | 0.9238 | 92.38% |
| OATP1B3 inhibitior | + | 0.8218 | 82.18% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7831 | 78.31% |
| P-glycoprotein inhibitior | - | 0.8919 | 89.19% |
| P-glycoprotein substrate | - | 0.8963 | 89.63% |
| CYP3A4 substrate | + | 0.5274 | 52.74% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8217 | 82.17% |
| CYP3A4 inhibition | - | 0.9238 | 92.38% |
| CYP2C9 inhibition | - | 0.8357 | 83.57% |
| CYP2C19 inhibition | - | 0.7582 | 75.82% |
| CYP2D6 inhibition | - | 0.9458 | 94.58% |
| CYP1A2 inhibition | - | 0.6051 | 60.51% |
| CYP2C8 inhibition | - | 0.7578 | 75.78% |
| CYP inhibitory promiscuity | - | 0.6130 | 61.30% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.5255 | 52.55% |
| Eye corrosion | - | 0.8930 | 89.30% |
| Eye irritation | + | 0.5584 | 55.84% |
| Skin irritation | + | 0.7155 | 71.55% |
| Skin corrosion | - | 0.9394 | 93.94% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4121 | 41.21% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5481 | 54.81% |
| skin sensitisation | + | 0.8774 | 87.74% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.8333 | 83.33% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5267 | 52.67% |
| Acute Oral Toxicity (c) | III | 0.7608 | 76.08% |
| Estrogen receptor binding | - | 0.6924 | 69.24% |
| Androgen receptor binding | - | 0.6495 | 64.95% |
| Thyroid receptor binding | - | 0.7226 | 72.26% |
| Glucocorticoid receptor binding | - | 0.5737 | 57.37% |
| Aromatase binding | - | 0.8103 | 81.03% |
| PPAR gamma | - | 0.8552 | 85.52% |
| Honey bee toxicity | - | 0.8568 | 85.68% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9398 | 93.98% |
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 | 96.56% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.21% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.59% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.94% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.03% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.93% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.74% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.71% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.50% | 91.19% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.27% | 92.50% |
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 | 12152394 |
| LOTUS | LTS0212540 |
| wikiData | Q63392294 |