7-Deoxy-7,14-didehydrosydonic acid
| Internal ID | fcfff06a-5172-404f-be65-95c0c88108ae |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 3-hydroxy-4-(6-methylhept-1-en-2-yl)benzoic acid |
| SMILES (Canonical) | CC(C)CCCC(=C)C1=C(C=C(C=C1)C(=O)O)O |
| SMILES (Isomeric) | CC(C)CCCC(=C)C1=C(C=C(C=C1)C(=O)O)O |
| InChI | InChI=1S/C15H20O3/c1-10(2)5-4-6-11(3)13-8-7-12(15(17)18)9-14(13)16/h7-10,16H,3-6H2,1-2H3,(H,17,18) |
| InChI Key | ADTCKTBSGPXMDB-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H20O3 |
| Molecular Weight | 248.32 g/mol |
| Exact Mass | 248.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 3.93 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| 7-Deoxy-7,14-didehydrosydonic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9921 | 99.21% |
| Caco-2 | + | 0.7590 | 75.90% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.8597 | 85.97% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.9391 | 93.91% |
| OATP1B3 inhibitior | + | 0.9368 | 93.68% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.9369 | 93.69% |
| P-glycoprotein inhibitior | - | 0.9381 | 93.81% |
| P-glycoprotein substrate | - | 0.7343 | 73.43% |
| CYP3A4 substrate | - | 0.6405 | 64.05% |
| CYP2C9 substrate | - | 0.5914 | 59.14% |
| CYP2D6 substrate | - | 0.8755 | 87.55% |
| CYP3A4 inhibition | - | 0.7165 | 71.65% |
| CYP2C9 inhibition | + | 0.6397 | 63.97% |
| CYP2C19 inhibition | + | 0.5949 | 59.49% |
| CYP2D6 inhibition | - | 0.6372 | 63.72% |
| CYP1A2 inhibition | + | 0.7108 | 71.08% |
| CYP2C8 inhibition | - | 0.7726 | 77.26% |
| CYP inhibitory promiscuity | + | 0.5973 | 59.73% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7088 | 70.88% |
| Carcinogenicity (trinary) | Non-required | 0.6843 | 68.43% |
| Eye corrosion | - | 0.9609 | 96.09% |
| Eye irritation | + | 0.9330 | 93.30% |
| Skin irritation | - | 0.5367 | 53.67% |
| Skin corrosion | - | 0.7448 | 74.48% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6698 | 66.98% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | + | 0.7043 | 70.43% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7188 | 71.88% |
| Acute Oral Toxicity (c) | III | 0.6834 | 68.34% |
| Estrogen receptor binding | + | 0.6434 | 64.34% |
| Androgen receptor binding | - | 0.6316 | 63.16% |
| Thyroid receptor binding | + | 0.5294 | 52.94% |
| Glucocorticoid receptor binding | + | 0.5784 | 57.84% |
| Aromatase binding | + | 0.5758 | 57.58% |
| PPAR gamma | + | 0.8308 | 83.08% |
| Honey bee toxicity | - | 0.9688 | 96.88% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.9200 | 92.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.33% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.36% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.25% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.69% | 90.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.70% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.54% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.56% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.03% | 95.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.87% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.60% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.54% | 96.09% |
| CHEMBL3194 | P02766 | Transthyretin | 86.54% | 90.71% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.02% | 93.31% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.02% | 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 | 122177662 |
| LOTUS | LTS0095706 |
| wikiData | Q77374197 |