(6E,11S,14E)-11,16-dihydroxy-2,6,14-trimethyl-10-methylidenehexadeca-2,6,14-trien-4-one
| Internal ID | b3c08bd4-c780-46e2-a1bd-8bd8ccb7fbdc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids |
| IUPAC Name | (6E,11S,14E)-11,16-dihydroxy-2,6,14-trimethyl-10-methylidenehexadeca-2,6,14-trien-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O3/c1-15(2)13-19(22)14-17(4)7-6-8-18(5)20(23)10-9-16(3)11-12-21/h7,11,13,20-21,23H,5-6,8-10,12,14H2,1-4H3/b16-11+,17-7+/t20-/m0/s1 |
| InChI Key | UAAZTLQDFUORHE-BRMFGTPPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H32O3 |
| Molecular Weight | 320.50 g/mol |
| Exact Mass | 320.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.27 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9855 | 98.55% |
| Caco-2 | + | 0.5792 | 57.92% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7275 | 72.75% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.9354 | 93.54% |
| OATP1B3 inhibitior | + | 0.9535 | 95.35% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6541 | 65.41% |
| BSEP inhibitior | + | 0.6449 | 64.49% |
| P-glycoprotein inhibitior | - | 0.7544 | 75.44% |
| P-glycoprotein substrate | - | 0.7053 | 70.53% |
| CYP3A4 substrate | + | 0.5523 | 55.23% |
| CYP2C9 substrate | - | 0.7957 | 79.57% |
| CYP2D6 substrate | - | 0.8572 | 85.72% |
| CYP3A4 inhibition | - | 0.5806 | 58.06% |
| CYP2C9 inhibition | - | 0.8178 | 81.78% |
| CYP2C19 inhibition | - | 0.8679 | 86.79% |
| CYP2D6 inhibition | - | 0.8806 | 88.06% |
| CYP1A2 inhibition | - | 0.7390 | 73.90% |
| CYP2C8 inhibition | - | 0.8996 | 89.96% |
| CYP inhibitory promiscuity | - | 0.8407 | 84.07% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7100 | 71.00% |
| Carcinogenicity (trinary) | Non-required | 0.7278 | 72.78% |
| Eye corrosion | - | 0.8927 | 89.27% |
| Eye irritation | - | 0.6301 | 63.01% |
| Skin irritation | - | 0.6524 | 65.24% |
| Skin corrosion | - | 0.9741 | 97.41% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4241 | 42.41% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.7500 | 75.00% |
| skin sensitisation | + | 0.5353 | 53.53% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | - | 0.8713 | 87.13% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6148 | 61.48% |
| Acute Oral Toxicity (c) | III | 0.6088 | 60.88% |
| Estrogen receptor binding | - | 0.4899 | 48.99% |
| Androgen receptor binding | - | 0.6227 | 62.27% |
| Thyroid receptor binding | + | 0.6911 | 69.11% |
| Glucocorticoid receptor binding | + | 0.5718 | 57.18% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7874 | 78.74% |
| Honey bee toxicity | - | 0.8695 | 86.95% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9392 | 93.92% |
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 | 92.11% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.36% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.15% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.70% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.92% | 83.82% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.60% | 89.34% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 88.13% | 97.34% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.87% | 94.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.80% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.59% | 91.19% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.65% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.56% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.04% | 94.73% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.86% | 91.24% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.61% | 92.88% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.54% | 95.89% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.24% | 98.75% |
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 | 14681720 |
| LOTUS | LTS0155115 |
| wikiData | Q105268541 |