3-Hydroxy-4,6,8,10,12-pentamethylpentadec-6-en-5-one
| Internal ID | bdd6781f-d89c-4047-9a48-d396738810d0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 3-hydroxy-4,6,8,10,12-pentamethylpentadec-6-en-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H38O2/c1-8-10-14(3)11-15(4)12-16(5)13-17(6)20(22)18(7)19(21)9-2/h13-16,18-19,21H,8-12H2,1-7H3 |
| InChI Key | NGLXLVUNVHTCIJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H38O2 |
| Molecular Weight | 310.50 g/mol |
| Exact Mass | 310.287180451 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 5.40 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.7765 | 77.65% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.3905 | 39.05% |
| OATP2B1 inhibitior | - | 0.8507 | 85.07% |
| OATP1B1 inhibitior | + | 0.8681 | 86.81% |
| OATP1B3 inhibitior | + | 0.9394 | 93.94% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5689 | 56.89% |
| P-glycoprotein inhibitior | - | 0.6638 | 66.38% |
| P-glycoprotein substrate | - | 0.7280 | 72.80% |
| CYP3A4 substrate | - | 0.5409 | 54.09% |
| CYP2C9 substrate | - | 0.7735 | 77.35% |
| CYP2D6 substrate | - | 0.8566 | 85.66% |
| CYP3A4 inhibition | - | 0.8371 | 83.71% |
| CYP2C9 inhibition | - | 0.9156 | 91.56% |
| CYP2C19 inhibition | - | 0.8797 | 87.97% |
| CYP2D6 inhibition | - | 0.9266 | 92.66% |
| CYP1A2 inhibition | - | 0.5303 | 53.03% |
| CYP2C8 inhibition | - | 0.9218 | 92.18% |
| CYP inhibitory promiscuity | - | 0.8121 | 81.21% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.5900 | 59.00% |
| Carcinogenicity (trinary) | Non-required | 0.6576 | 65.76% |
| Eye corrosion | - | 0.5947 | 59.47% |
| Eye irritation | - | 0.9451 | 94.51% |
| Skin irritation | + | 0.5955 | 59.55% |
| Skin corrosion | - | 0.9386 | 93.86% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4554 | 45.54% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | + | 0.6479 | 64.79% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.9172 | 91.72% |
| Mitochondrial toxicity | - | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.5761 | 57.61% |
| Acute Oral Toxicity (c) | III | 0.7846 | 78.46% |
| Estrogen receptor binding | + | 0.6135 | 61.35% |
| Androgen receptor binding | - | 0.6658 | 66.58% |
| Thyroid receptor binding | + | 0.5938 | 59.38% |
| Glucocorticoid receptor binding | - | 0.5950 | 59.50% |
| Aromatase binding | - | 0.5831 | 58.31% |
| PPAR gamma | + | 0.6074 | 60.74% |
| Honey bee toxicity | - | 0.9159 | 91.59% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.8637 | 86.37% |
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 | 96.11% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.93% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.33% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.18% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.09% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.03% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.77% | 100.00% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 85.62% | 95.93% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.84% | 96.95% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 84.79% | 97.64% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.11% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.99% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.32% | 91.19% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.10% | 82.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.87% | 94.73% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.43% | 92.29% |
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 | 85178850 |
| LOTUS | LTS0001227 |
| wikiData | Q105179012 |