(6E,11R,14E)-11,16-dihydroxy-2,6,14-trimethyl-10-methylidenehexadeca-6,14-dien-4-one
| Internal ID | e15edc6f-b4a7-4009-934f-f529a02c82d8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids |
| IUPAC Name | (6E,11R,14E)-11,16-dihydroxy-2,6,14-trimethyl-10-methylidenehexadeca-6,14-dien-4-one |
| SMILES (Canonical) | CC(C)CC(=O)CC(=CCCC(=C)C(CCC(=CCO)C)O)C |
| SMILES (Isomeric) | CC(C)CC(=O)C/C(=C/CCC(=C)[C@@H](CC/C(=C/CO)/C)O)/C |
| InChI | InChI=1S/C20H34O3/c1-15(2)13-19(22)14-17(4)7-6-8-18(5)20(23)10-9-16(3)11-12-21/h7,11,15,20-21,23H,5-6,8-10,12-14H2,1-4H3/b16-11+,17-7+/t20-/m1/s1 |
| InChI Key | VKHDETPVJBOHTK-QFPNVKNWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O3 |
| Molecular Weight | 322.50 g/mol |
| Exact Mass | 322.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.35 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9855 | 98.55% |
| Caco-2 | + | 0.6073 | 60.73% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7275 | 72.75% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.9256 | 92.56% |
| OATP1B3 inhibitior | + | 0.9535 | 95.35% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6541 | 65.41% |
| BSEP inhibitior | - | 0.4629 | 46.29% |
| P-glycoprotein inhibitior | - | 0.7811 | 78.11% |
| P-glycoprotein substrate | - | 0.6694 | 66.94% |
| CYP3A4 substrate | + | 0.5478 | 54.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7988 | 79.88% |
| 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 | - | 0.9096 | 90.96% |
| 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 | - | 0.6592 | 65.92% |
| Skin irritation | - | 0.6524 | 65.24% |
| Skin corrosion | - | 0.9741 | 97.41% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4834 | 48.34% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.7341 | 73.41% |
| skin sensitisation | + | 0.5353 | 53.53% |
| Respiratory toxicity | - | 0.8444 | 84.44% |
| Reproductive toxicity | - | 0.8713 | 87.13% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6500 | 65.00% |
| Acute Oral Toxicity (c) | III | 0.6088 | 60.88% |
| Estrogen receptor binding | - | 0.5409 | 54.09% |
| Androgen receptor binding | - | 0.7311 | 73.11% |
| Thyroid receptor binding | + | 0.6726 | 67.26% |
| Glucocorticoid receptor binding | - | 0.5328 | 53.28% |
| Aromatase binding | - | 0.5956 | 59.56% |
| PPAR gamma | + | 0.7777 | 77.77% |
| Honey bee toxicity | - | 0.8845 | 88.45% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.33% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.75% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.21% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.20% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.65% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.54% | 89.34% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.76% | 96.47% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.42% | 95.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.14% | 94.33% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.03% | 97.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.31% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.80% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.67% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.87% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.04% | 90.71% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.52% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.59% | 94.73% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.31% | 89.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.03% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.51% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162908831 |
| LOTUS | LTS0101745 |
| wikiData | Q105287750 |