1-Hydroxy-5,5-dimethyl-1-phenylhepta-1,6-dien-3-one
| Internal ID | 39b385f5-bd10-4b04-9619-e17aa866f94a |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Styrenes |
| IUPAC Name | 1-hydroxy-5,5-dimethyl-1-phenylhepta-1,6-dien-3-one |
| SMILES (Canonical) | CC(C)(CC(=O)C=C(C1=CC=CC=C1)O)C=C |
| SMILES (Isomeric) | CC(C)(CC(=O)C=C(C1=CC=CC=C1)O)C=C |
| InChI | InChI=1S/C15H18O2/c1-4-15(2,3)11-13(16)10-14(17)12-8-6-5-7-9-12/h4-10,17H,1,11H2,2-3H3 |
| InChI Key | IQKXBAOWMSFUSS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H18O2 |
| Molecular Weight | 230.30 g/mol |
| Exact Mass | 230.130679813 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.76 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | + | 0.9686 | 96.86% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6888 | 68.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9482 | 94.82% |
| OATP1B3 inhibitior | + | 0.9567 | 95.67% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5407 | 54.07% |
| P-glycoprotein inhibitior | - | 0.9370 | 93.70% |
| P-glycoprotein substrate | - | 0.9380 | 93.80% |
| CYP3A4 substrate | - | 0.6218 | 62.18% |
| CYP2C9 substrate | - | 0.8080 | 80.80% |
| CYP2D6 substrate | - | 0.8580 | 85.80% |
| CYP3A4 inhibition | - | 0.5419 | 54.19% |
| CYP2C9 inhibition | - | 0.6821 | 68.21% |
| CYP2C19 inhibition | + | 0.5127 | 51.27% |
| CYP2D6 inhibition | - | 0.8678 | 86.78% |
| CYP1A2 inhibition | - | 0.7213 | 72.13% |
| CYP2C8 inhibition | - | 0.7127 | 71.27% |
| CYP inhibitory promiscuity | - | 0.6584 | 65.84% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.5771 | 57.71% |
| Carcinogenicity (trinary) | Non-required | 0.6312 | 63.12% |
| Eye corrosion | - | 0.7535 | 75.35% |
| Eye irritation | + | 0.9549 | 95.49% |
| Skin irritation | + | 0.6501 | 65.01% |
| Skin corrosion | - | 0.7866 | 78.66% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4355 | 43.55% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5158 | 51.58% |
| skin sensitisation | + | 0.9179 | 91.79% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.5898 | 58.98% |
| Acute Oral Toxicity (c) | III | 0.7203 | 72.03% |
| Estrogen receptor binding | - | 0.5487 | 54.87% |
| Androgen receptor binding | - | 0.5902 | 59.02% |
| Thyroid receptor binding | - | 0.5535 | 55.35% |
| Glucocorticoid receptor binding | - | 0.6382 | 63.82% |
| Aromatase binding | + | 0.5818 | 58.18% |
| PPAR gamma | - | 0.5916 | 59.16% |
| Honey bee toxicity | - | 0.9397 | 93.97% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9489 | 94.89% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 93.76% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.02% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.66% | 86.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.01% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.87% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.73% | 94.73% |
| CHEMBL1907588 | P02708 | Acetylcholine receptor; alpha1/beta1/delta/gamma | 83.94% | 98.33% |
| CHEMBL1841 | P06241 | Tyrosine-protein kinase FYN | 81.78% | 81.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.28% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.27% | 94.62% |
| CHEMBL5028 | O14672 | ADAM10 | 80.55% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163102770 |
| LOTUS | LTS0094073 |
| wikiData | Q105117935 |