(2E,6E)-13-hydroxy-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,14-triene-5,12-dione
| Internal ID | 6ce68585-225a-4e70-853c-6f5333cdbb75 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (2E,6E)-13-hydroxy-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,14-triene-5,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H40O5/c1-18(2)13-26(30)28(32)21(5)10-8-9-19(3)14-24(29)15-20(4)11-12-23-17-25(33-7)16-22(6)27(23)31/h11,13-14,16-17,21,26,30-31H,8-10,12,15H2,1-7H3/b19-14+,20-11+ |
| InChI Key | HBKSTRSDLUAESY-XNXVHQMYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H40O5 |
| Molecular Weight | 456.60 g/mol |
| Exact Mass | 456.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 5.81 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 13 |
| CHEBI:144085 |
| (2E,6E)-13-Hydroxy-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,14-triene-5,12-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9869 | 98.69% |
| Caco-2 | - | 0.6143 | 61.43% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8880 | 88.80% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.8597 | 85.97% |
| OATP1B3 inhibitior | + | 0.8652 | 86.52% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9620 | 96.20% |
| P-glycoprotein inhibitior | + | 0.7998 | 79.98% |
| P-glycoprotein substrate | + | 0.5070 | 50.70% |
| CYP3A4 substrate | + | 0.6076 | 60.76% |
| CYP2C9 substrate | - | 0.5918 | 59.18% |
| CYP2D6 substrate | - | 0.8011 | 80.11% |
| CYP3A4 inhibition | + | 0.5927 | 59.27% |
| CYP2C9 inhibition | - | 0.5364 | 53.64% |
| CYP2C19 inhibition | + | 0.6606 | 66.06% |
| CYP2D6 inhibition | - | 0.7265 | 72.65% |
| CYP1A2 inhibition | + | 0.7662 | 76.62% |
| CYP2C8 inhibition | + | 0.5352 | 53.52% |
| CYP inhibitory promiscuity | - | 0.7370 | 73.70% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7714 | 77.14% |
| Carcinogenicity (trinary) | Non-required | 0.7281 | 72.81% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9167 | 91.67% |
| Skin irritation | - | 0.7637 | 76.37% |
| Skin corrosion | - | 0.9573 | 95.73% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3680 | 36.80% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5298 | 52.98% |
| skin sensitisation | - | 0.6698 | 66.98% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.8331 | 83.31% |
| Acute Oral Toxicity (c) | III | 0.4945 | 49.45% |
| Estrogen receptor binding | + | 0.7758 | 77.58% |
| Androgen receptor binding | + | 0.7931 | 79.31% |
| Thyroid receptor binding | + | 0.6539 | 65.39% |
| Glucocorticoid receptor binding | + | 0.6897 | 68.97% |
| Aromatase binding | + | 0.5254 | 52.54% |
| PPAR gamma | + | 0.6420 | 64.20% |
| Honey bee toxicity | - | 0.8163 | 81.63% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9970 | 99.70% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.28% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.87% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.13% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.49% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.68% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.53% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.43% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.66% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.60% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.81% | 91.07% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.01% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.19% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.68% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.56% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.02% | 95.89% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 86.08% | 85.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.61% | 90.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.50% | 94.33% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.60% | 93.18% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.56% | 91.19% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.12% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.00% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 24971223 |
| LOTUS | LTS0217061 |
| wikiData | Q105025350 |