7-Methyl-3-(4-methylpent-3-enyl)octa-2,6-dienoic acid
| Internal ID | d6134db0-1c67-444a-af01-bbe85ed2ff70 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids |
| IUPAC Name | 7-methyl-3-(4-methylpent-3-enyl)octa-2,6-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O2/c1-12(2)7-5-9-14(11-15(16)17)10-6-8-13(3)4/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,17) |
| InChI Key | YFNSZIGSQKZOEF-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H24O2 |
| Molecular Weight | 236.35 g/mol |
| Exact Mass | 236.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.49 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9883 | 98.83% |
| Caco-2 | + | 0.8587 | 85.87% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5626 | 56.26% |
| OATP2B1 inhibitior | - | 0.8523 | 85.23% |
| OATP1B1 inhibitior | + | 0.9185 | 91.85% |
| OATP1B3 inhibitior | + | 0.8554 | 85.54% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.7735 | 77.35% |
| P-glycoprotein inhibitior | - | 0.9054 | 90.54% |
| P-glycoprotein substrate | - | 0.9692 | 96.92% |
| CYP3A4 substrate | - | 0.6633 | 66.33% |
| CYP2C9 substrate | + | 0.6145 | 61.45% |
| CYP2D6 substrate | - | 0.9169 | 91.69% |
| CYP3A4 inhibition | - | 0.9551 | 95.51% |
| CYP2C9 inhibition | - | 0.8304 | 83.04% |
| CYP2C19 inhibition | - | 0.9141 | 91.41% |
| CYP2D6 inhibition | - | 0.9462 | 94.62% |
| CYP1A2 inhibition | - | 0.8080 | 80.80% |
| CYP2C8 inhibition | - | 0.9860 | 98.60% |
| CYP inhibitory promiscuity | - | 0.8408 | 84.08% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6115 | 61.15% |
| Carcinogenicity (trinary) | Non-required | 0.6993 | 69.93% |
| Eye corrosion | + | 0.7337 | 73.37% |
| Eye irritation | + | 0.8931 | 89.31% |
| Skin irritation | + | 0.7546 | 75.46% |
| Skin corrosion | - | 0.9748 | 97.48% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5496 | 54.96% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | + | 0.7797 | 77.97% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.7417 | 74.17% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5688 | 56.88% |
| Acute Oral Toxicity (c) | III | 0.7744 | 77.44% |
| Estrogen receptor binding | - | 0.7425 | 74.25% |
| Androgen receptor binding | - | 0.7106 | 71.06% |
| Thyroid receptor binding | - | 0.6338 | 63.38% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.7670 | 76.70% |
| PPAR gamma | + | 0.7511 | 75.11% |
| Honey bee toxicity | - | 0.9091 | 90.91% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | + | 0.9757 | 97.57% |
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 | 85.48% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.81% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.69% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11075431 |
| LOTUS | LTS0047170 |
| wikiData | Q105347708 |