Methyl 12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoate
| Internal ID | 3900a4ea-a4f9-4ea5-b6cc-5374f1e9b529 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids |
| IUPAC Name | methyl 12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoate |
| SMILES (Canonical) | CC(=CCCC(=CCCC(=CCCC(=CCO)C)C)C(=O)OC)C |
| SMILES (Isomeric) | CC(=CCCC(=CCCC(=CCCC(=CCO)C)C)C(=O)OC)C |
| InChI | InChI=1S/C21H34O3/c1-17(2)9-6-13-20(21(23)24-5)14-8-12-18(3)10-7-11-19(4)15-16-22/h9-10,14-15,22H,6-8,11-13,16H2,1-5H3 |
| InChI Key | XKFLFUFHSYHQJS-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H34O3 |
| Molecular Weight | 334.50 g/mol |
| Exact Mass | 334.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.28 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9756 | 97.56% |
| Caco-2 | + | 0.7613 | 76.13% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7277 | 72.77% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | + | 0.9299 | 92.99% |
| OATP1B3 inhibitior | + | 0.9078 | 90.78% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9279 | 92.79% |
| P-glycoprotein inhibitior | - | 0.4860 | 48.60% |
| P-glycoprotein substrate | - | 0.9069 | 90.69% |
| CYP3A4 substrate | + | 0.5061 | 50.61% |
| CYP2C9 substrate | - | 0.7938 | 79.38% |
| CYP2D6 substrate | - | 0.8828 | 88.28% |
| CYP3A4 inhibition | - | 0.9081 | 90.81% |
| CYP2C9 inhibition | - | 0.8107 | 81.07% |
| CYP2C19 inhibition | - | 0.8718 | 87.18% |
| CYP2D6 inhibition | - | 0.9152 | 91.52% |
| CYP1A2 inhibition | - | 0.8317 | 83.17% |
| CYP2C8 inhibition | - | 0.9313 | 93.13% |
| CYP inhibitory promiscuity | - | 0.8324 | 83.24% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6523 | 65.23% |
| Carcinogenicity (trinary) | Non-required | 0.6866 | 68.66% |
| Eye corrosion | - | 0.7630 | 76.30% |
| Eye irritation | - | 0.5494 | 54.94% |
| Skin irritation | + | 0.5345 | 53.45% |
| Skin corrosion | - | 0.9857 | 98.57% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7549 | 75.49% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.7822 | 78.22% |
| skin sensitisation | + | 0.6155 | 61.55% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | - | 0.9444 | 94.44% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.7804 | 78.04% |
| Acute Oral Toxicity (c) | III | 0.6072 | 60.72% |
| Estrogen receptor binding | - | 0.6078 | 60.78% |
| Androgen receptor binding | - | 0.7632 | 76.32% |
| Thyroid receptor binding | + | 0.6240 | 62.40% |
| Glucocorticoid receptor binding | - | 0.5323 | 53.23% |
| Aromatase binding | - | 0.5079 | 50.79% |
| PPAR gamma | + | 0.7165 | 71.65% |
| Honey bee toxicity | - | 0.8604 | 86.04% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9686 | 96.86% |
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 | 92.74% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.70% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.99% | 94.45% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.10% | 92.08% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.96% | 94.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.14% | 91.11% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.53% | 91.24% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.46% | 91.19% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.87% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162962349 |
| LOTUS | LTS0060266 |
| wikiData | Q105329455 |