13-Hydroxy-6,10,14-trimethylpentadeca-5,9,14-trien-2-one
| Internal ID | 5d99f2ed-bee7-44cc-93a8-7f0b793f90eb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 13-hydroxy-6,10,14-trimethylpentadeca-5,9,14-trien-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H30O2/c1-14(2)18(20)13-12-16(4)9-6-8-15(3)10-7-11-17(5)19/h9-10,18,20H,1,6-8,11-13H2,2-5H3 |
| InChI Key | KUTNIFBDXANLKK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H30O2 |
| Molecular Weight | 278.40 g/mol |
| Exact Mass | 278.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.75 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | + | 0.7893 | 78.93% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.5192 | 51.92% |
| OATP2B1 inhibitior | - | 0.8526 | 85.26% |
| OATP1B1 inhibitior | + | 0.9423 | 94.23% |
| OATP1B3 inhibitior | + | 0.9278 | 92.78% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.5736 | 57.36% |
| P-glycoprotein inhibitior | - | 0.8298 | 82.98% |
| P-glycoprotein substrate | - | 0.9085 | 90.85% |
| CYP3A4 substrate | - | 0.5470 | 54.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7633 | 76.33% |
| CYP3A4 inhibition | - | 0.7549 | 75.49% |
| CYP2C9 inhibition | - | 0.8967 | 89.67% |
| CYP2C19 inhibition | - | 0.9052 | 90.52% |
| CYP2D6 inhibition | - | 0.9407 | 94.07% |
| CYP1A2 inhibition | - | 0.5790 | 57.90% |
| CYP2C8 inhibition | - | 0.9727 | 97.27% |
| CYP inhibitory promiscuity | - | 0.8963 | 89.63% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6200 | 62.00% |
| Carcinogenicity (trinary) | Non-required | 0.7048 | 70.48% |
| Eye corrosion | - | 0.5668 | 56.68% |
| Eye irritation | - | 0.5258 | 52.58% |
| Skin irritation | + | 0.5671 | 56.71% |
| Skin corrosion | - | 0.9648 | 96.48% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6381 | 63.81% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | + | 0.7907 | 79.07% |
| Respiratory toxicity | - | 0.8444 | 84.44% |
| Reproductive toxicity | - | 0.9022 | 90.22% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.6156 | 61.56% |
| Acute Oral Toxicity (c) | III | 0.8778 | 87.78% |
| Estrogen receptor binding | - | 0.8472 | 84.72% |
| Androgen receptor binding | - | 0.8501 | 85.01% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.4908 | 49.08% |
| Aromatase binding | - | 0.6588 | 65.88% |
| PPAR gamma | + | 0.6504 | 65.04% |
| Honey bee toxicity | - | 0.8397 | 83.97% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9302 | 93.02% |
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 | 93.40% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.30% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.71% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.28% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.21% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.68% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.43% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.08% | 96.47% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.65% | 92.29% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.34% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74051811 |
| LOTUS | LTS0018025 |
| wikiData | Q105146355 |