(2Z,6E)-9-(6-methoxy-2,8-dimethyl-3,4-dihydrochromen-2-yl)-2,6-dimethylnona-2,6-dienoic acid
| Internal ID | a4f13fd6-032c-475d-a760-25b5f0cd5ed0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | (2Z,6E)-9-(6-methoxy-2,8-dimethyl-3,4-dihydrochromen-2-yl)-2,6-dimethylnona-2,6-dienoic acid |
| SMILES (Canonical) | CC1=CC(=CC2=C1OC(CC2)(C)CCC=C(C)CCC=C(C)C(=O)O)OC |
| SMILES (Isomeric) | CC1=CC(=CC2=C1OC(CC2)(C)CC/C=C(\C)/CC/C=C(/C)\C(=O)O)OC |
| InChI | InChI=1S/C23H32O4/c1-16(8-6-10-17(2)22(24)25)9-7-12-23(4)13-11-19-15-20(26-5)14-18(3)21(19)27-23/h9-10,14-15H,6-8,11-13H2,1-5H3,(H,24,25)/b16-9+,17-10- |
| InChI Key | AABSZBMLGKTAOK-IPPJXQLGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H32O4 |
| Molecular Weight | 372.50 g/mol |
| Exact Mass | 372.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.62 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9822 | 98.22% |
| Caco-2 | + | 0.6818 | 68.18% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7551 | 75.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8528 | 85.28% |
| OATP1B3 inhibitior | + | 0.8748 | 87.48% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8991 | 89.91% |
| P-glycoprotein inhibitior | + | 0.7821 | 78.21% |
| P-glycoprotein substrate | - | 0.7856 | 78.56% |
| CYP3A4 substrate | + | 0.6474 | 64.74% |
| CYP2C9 substrate | - | 0.7859 | 78.59% |
| CYP2D6 substrate | - | 0.8806 | 88.06% |
| CYP3A4 inhibition | - | 0.7446 | 74.46% |
| CYP2C9 inhibition | - | 0.7935 | 79.35% |
| CYP2C19 inhibition | - | 0.5563 | 55.63% |
| CYP2D6 inhibition | - | 0.8499 | 84.99% |
| CYP1A2 inhibition | + | 0.5581 | 55.81% |
| CYP2C8 inhibition | + | 0.5222 | 52.22% |
| CYP inhibitory promiscuity | - | 0.6469 | 64.69% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7439 | 74.39% |
| Eye corrosion | - | 0.9933 | 99.33% |
| Eye irritation | - | 0.8711 | 87.11% |
| Skin irritation | - | 0.7056 | 70.56% |
| Skin corrosion | - | 0.9671 | 96.71% |
| Ames mutagenesis | - | 0.6654 | 66.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8914 | 89.14% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5049 | 50.49% |
| skin sensitisation | - | 0.8251 | 82.51% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8984 | 89.84% |
| Acute Oral Toxicity (c) | III | 0.4971 | 49.71% |
| Estrogen receptor binding | + | 0.6175 | 61.75% |
| Androgen receptor binding | + | 0.6105 | 61.05% |
| Thyroid receptor binding | + | 0.7064 | 70.64% |
| Glucocorticoid receptor binding | + | 0.6585 | 65.85% |
| Aromatase binding | + | 0.5568 | 55.68% |
| PPAR gamma | + | 0.8299 | 82.99% |
| Honey bee toxicity | - | 0.8375 | 83.75% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9904 | 99.04% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.56% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.78% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.58% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.18% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.93% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.81% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.72% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.62% | 98.95% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 84.87% | 80.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.35% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.79% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.51% | 96.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.84% | 92.08% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.15% | 90.00% |
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 | 101932779 |
| LOTUS | LTS0135195 |
| wikiData | Q104907806 |