Litseacubebic acid
| Internal ID | 8066d0ec-32a1-4171-bae0-28e783a12baf |
| Taxonomy | Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives |
| IUPAC Name | (2E,4E)-6-hydroxy-2,6-dimethylhepta-2,4-dienoic acid |
| SMILES (Canonical) | CC(=CC=CC(C)(C)O)C(=O)O |
| SMILES (Isomeric) | C/C(=C\C=C\C(C)(C)O)/C(=O)O |
| InChI | InChI=1S/C9H14O3/c1-7(8(10)11)5-4-6-9(2,3)12/h4-6,12H,1-3H3,(H,10,11)/b6-4+,7-5+ |
| InChI Key | DIGXYNABEMPJKO-YDFGWWAZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C9H14O3 |
| Molecular Weight | 170.21 g/mol |
| Exact Mass | 170.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.34 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| CHEMBL2271746 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9840 | 98.40% |
| Caco-2 | + | 0.8656 | 86.56% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7974 | 79.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9251 | 92.51% |
| OATP1B3 inhibitior | + | 0.9519 | 95.19% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7874 | 78.74% |
| P-glycoprotein inhibitior | - | 0.9862 | 98.62% |
| P-glycoprotein substrate | - | 0.9776 | 97.76% |
| CYP3A4 substrate | - | 0.6380 | 63.80% |
| CYP2C9 substrate | - | 0.7861 | 78.61% |
| CYP2D6 substrate | - | 0.9130 | 91.30% |
| CYP3A4 inhibition | - | 0.9173 | 91.73% |
| CYP2C9 inhibition | - | 0.6852 | 68.52% |
| CYP2C19 inhibition | - | 0.9178 | 91.78% |
| CYP2D6 inhibition | - | 0.9496 | 94.96% |
| CYP1A2 inhibition | - | 0.9611 | 96.11% |
| CYP2C8 inhibition | - | 0.9634 | 96.34% |
| CYP inhibitory promiscuity | - | 0.8387 | 83.87% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | + | 0.6119 | 61.19% |
| Carcinogenicity (trinary) | Non-required | 0.6118 | 61.18% |
| Eye corrosion | + | 0.7009 | 70.09% |
| Eye irritation | + | 0.9599 | 95.99% |
| Skin irritation | + | 0.7963 | 79.63% |
| Skin corrosion | - | 0.6870 | 68.70% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8611 | 86.11% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.7073 | 70.73% |
| skin sensitisation | + | 0.6828 | 68.28% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.9000 | 90.00% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.6703 | 67.03% |
| Acute Oral Toxicity (c) | III | 0.8437 | 84.37% |
| Estrogen receptor binding | - | 0.9179 | 91.79% |
| Androgen receptor binding | - | 0.9303 | 93.03% |
| Thyroid receptor binding | - | 0.6838 | 68.38% |
| Glucocorticoid receptor binding | - | 0.8005 | 80.05% |
| Aromatase binding | - | 0.9179 | 91.79% |
| PPAR gamma | - | 0.6301 | 63.01% |
| Honey bee toxicity | - | 0.9371 | 93.71% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.7951 | 79.51% |
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 | 86.20% | 98.95% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 84.59% | 92.29% |
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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| PubChem | 76312534 |
| NPASS | NPC221467 |
| LOTUS | LTS0222718 |
| wikiData | Q104981338 |