(6E,14E)-16-hydroxy-2,6,14-trimethyl-10-methylidenehexadeca-2,6,14-triene-4,11-dione
| Internal ID | f747879c-b19f-49f4-a704-c682b3da462c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids |
| IUPAC Name | (6E,14E)-16-hydroxy-2,6,14-trimethyl-10-methylidenehexadeca-2,6,14-triene-4,11-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O3/c1-15(2)13-19(22)14-17(4)7-6-8-18(5)20(23)10-9-16(3)11-12-21/h7,11,13,21H,5-6,8-10,12,14H2,1-4H3/b16-11+,17-7+ |
| InChI Key | QFUAYNMUBFLHQN-UPVCKODDSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H30O3 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.48 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9747 | 97.47% |
| Caco-2 | + | 0.6800 | 68.00% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7736 | 77.36% |
| OATP2B1 inhibitior | - | 0.8559 | 85.59% |
| OATP1B1 inhibitior | + | 0.9230 | 92.30% |
| OATP1B3 inhibitior | + | 0.9435 | 94.35% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8023 | 80.23% |
| P-glycoprotein inhibitior | - | 0.7410 | 74.10% |
| P-glycoprotein substrate | - | 0.8174 | 81.74% |
| CYP3A4 substrate | + | 0.5204 | 52.04% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8661 | 86.61% |
| CYP3A4 inhibition | - | 0.5425 | 54.25% |
| CYP2C9 inhibition | - | 0.7640 | 76.40% |
| CYP2C19 inhibition | - | 0.8088 | 80.88% |
| CYP2D6 inhibition | - | 0.8668 | 86.68% |
| CYP1A2 inhibition | - | 0.7113 | 71.13% |
| CYP2C8 inhibition | - | 0.9160 | 91.60% |
| CYP inhibitory promiscuity | - | 0.8707 | 87.07% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6623 | 66.23% |
| Carcinogenicity (trinary) | Non-required | 0.7121 | 71.21% |
| Eye corrosion | - | 0.7940 | 79.40% |
| Eye irritation | - | 0.5200 | 52.00% |
| Skin irritation | + | 0.5932 | 59.32% |
| Skin corrosion | - | 0.9690 | 96.90% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6995 | 69.95% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | + | 0.6443 | 64.43% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.9222 | 92.22% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.6553 | 65.53% |
| Acute Oral Toxicity (c) | III | 0.7537 | 75.37% |
| Estrogen receptor binding | - | 0.6664 | 66.64% |
| Androgen receptor binding | - | 0.6119 | 61.19% |
| Thyroid receptor binding | + | 0.5942 | 59.42% |
| Glucocorticoid receptor binding | - | 0.5393 | 53.93% |
| Aromatase binding | - | 0.5926 | 59.26% |
| PPAR gamma | + | 0.7987 | 79.87% |
| Honey bee toxicity | - | 0.8911 | 89.11% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9623 | 96.23% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.62% | 99.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.06% | 94.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.45% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.55% | 89.34% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.84% | 92.88% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.39% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.26% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.12% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.85% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.84% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14681718 |
| LOTUS | LTS0025353 |
| wikiData | Q105219766 |