(R,5E,9E)-13,14-dihydroxy-6,10,14-trimethylpentadeca-5,9-dien-2-one
| Internal ID | 16e04568-c88a-42ea-b5d5-8f5326fb1eb8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (5E,9E,13R)-13,14-dihydroxy-6,10,14-trimethylpentadeca-5,9-dien-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H32O3/c1-14(10-7-11-16(3)19)8-6-9-15(2)12-13-17(20)18(4,5)21/h9-10,17,20-21H,6-8,11-13H2,1-5H3/b14-10+,15-9+/t17-/m1/s1 |
| InChI Key | ANMUQNHDGYFRPB-VRJBOTSMSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C18H32O3 |
| Molecular Weight | 296.40 g/mol |
| Exact Mass | 296.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.94 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| (R,5E,9E)-13,14-dihydroxy-6,10,14-trimethylpentadeca-5,9-dien-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9801 | 98.01% |
| Caco-2 | + | 0.7228 | 72.28% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6829 | 68.29% |
| OATP2B1 inhibitior | - | 0.8529 | 85.29% |
| OATP1B1 inhibitior | + | 0.9398 | 93.98% |
| OATP1B3 inhibitior | + | 0.9594 | 95.94% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.6862 | 68.62% |
| P-glycoprotein inhibitior | - | 0.8843 | 88.43% |
| P-glycoprotein substrate | - | 0.8853 | 88.53% |
| CYP3A4 substrate | - | 0.5376 | 53.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8047 | 80.47% |
| CYP3A4 inhibition | - | 0.8405 | 84.05% |
| CYP2C9 inhibition | - | 0.7482 | 74.82% |
| CYP2C19 inhibition | - | 0.7871 | 78.71% |
| CYP2D6 inhibition | - | 0.9285 | 92.85% |
| CYP1A2 inhibition | - | 0.6859 | 68.59% |
| CYP2C8 inhibition | - | 0.9659 | 96.59% |
| CYP inhibitory promiscuity | - | 0.8835 | 88.35% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.6853 | 68.53% |
| Eye corrosion | - | 0.9183 | 91.83% |
| Eye irritation | - | 0.7699 | 76.99% |
| Skin irritation | + | 0.5586 | 55.86% |
| Skin corrosion | - | 0.9721 | 97.21% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5255 | 52.55% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | + | 0.6647 | 66.47% |
| Respiratory toxicity | - | 0.8333 | 83.33% |
| Reproductive toxicity | - | 0.6636 | 66.36% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5120 | 51.20% |
| Acute Oral Toxicity (c) | III | 0.5372 | 53.72% |
| Estrogen receptor binding | - | 0.7064 | 70.64% |
| Androgen receptor binding | - | 0.8615 | 86.15% |
| Thyroid receptor binding | + | 0.6023 | 60.23% |
| Glucocorticoid receptor binding | + | 0.6269 | 62.69% |
| Aromatase binding | - | 0.5993 | 59.93% |
| PPAR gamma | + | 0.5928 | 59.28% |
| Honey bee toxicity | - | 0.8592 | 85.92% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9283 | 92.83% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.25% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.95% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.88% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.13% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.04% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.21% | 89.34% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 85.35% | 92.51% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.58% | 85.14% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.37% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.30% | 97.29% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.37% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.67% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.33% | 92.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 23426355 |
| LOTUS | LTS0237934 |
| wikiData | Q104915276 |