(E)-4-[(1R,2S)-3-[(E)-hept-1-enyl]-1,2-dihydroxy-4-(hydroxymethyl)-5-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid
| Internal ID | 20edd0fe-8c0d-4585-b360-b8bc7236443e |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Hydroxy fatty acids |
| IUPAC Name | (E)-4-[(1R,2S)-3-[(E)-hept-1-enyl]-1,2-dihydroxy-4-(hydroxymethyl)-5-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid |
| SMILES (Canonical) | CCCCCC=CC1=C(C(=O)CC(C1O)(CC=C(C)C(=O)O)O)CO |
| SMILES (Isomeric) | CCCCC/C=C/C1=C(C(=O)C[C@@]([C@H]1O)(C/C=C(\C)/C(=O)O)O)CO |
| InChI | InChI=1S/C19H28O6/c1-3-4-5-6-7-8-14-15(12-20)16(21)11-19(25,17(14)22)10-9-13(2)18(23)24/h7-9,17,20,22,25H,3-6,10-12H2,1-2H3,(H,23,24)/b8-7+,13-9+/t17-,19+/m0/s1 |
| InChI Key | URCJGSIEVALIMC-SJCXCURWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H28O6 |
| Molecular Weight | 352.40 g/mol |
| Exact Mass | 352.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.90 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| CHEBI:218697 |
| (E)-4-[(1R,2S)-3-[(E)-hept-1-enyl]-1,2-dihydroxy-4-(hydroxymethyl)-5-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid |
![2D Structure of (E)-4-[(1R,2S)-3-[(E)-hept-1-enyl]-1,2-dihydroxy-4-(hydroxymethyl)-5-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a9ad3cc0-8611-11ee-8079-d7fafc5103d8.jpg "2D Structure of (E)-4-[(1R,2S)-3-[(E)-hept-1-enyl]-1,2-dihydroxy-4-(hydroxymethyl)-5-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9475 | 94.75% |
| Caco-2 | - | 0.6147 | 61.47% |
| Blood Brain Barrier | + | 0.6127 | 61.27% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8941 | 89.41% |
| OATP2B1 inhibitior | - | 0.7193 | 71.93% |
| OATP1B1 inhibitior | + | 0.8293 | 82.93% |
| OATP1B3 inhibitior | + | 0.9147 | 91.47% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5888 | 58.88% |
| BSEP inhibitior | - | 0.6001 | 60.01% |
| P-glycoprotein inhibitior | - | 0.8787 | 87.87% |
| P-glycoprotein substrate | - | 0.6353 | 63.53% |
| CYP3A4 substrate | + | 0.5896 | 58.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8966 | 89.66% |
| CYP3A4 inhibition | - | 0.5914 | 59.14% |
| CYP2C9 inhibition | - | 0.8383 | 83.83% |
| CYP2C19 inhibition | - | 0.8826 | 88.26% |
| CYP2D6 inhibition | - | 0.8583 | 85.83% |
| CYP1A2 inhibition | - | 0.8804 | 88.04% |
| CYP2C8 inhibition | - | 0.7694 | 76.94% |
| CYP inhibitory promiscuity | - | 0.9630 | 96.30% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6824 | 68.24% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9358 | 93.58% |
| Skin irritation | - | 0.5953 | 59.53% |
| Skin corrosion | - | 0.9542 | 95.42% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5673 | 56.73% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8077 | 80.77% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.5661 | 56.61% |
| Acute Oral Toxicity (c) | III | 0.6491 | 64.91% |
| Estrogen receptor binding | + | 0.6024 | 60.24% |
| Androgen receptor binding | - | 0.4850 | 48.50% |
| Thyroid receptor binding | + | 0.5635 | 56.35% |
| Glucocorticoid receptor binding | + | 0.7729 | 77.29% |
| Aromatase binding | - | 0.6723 | 67.23% |
| PPAR gamma | + | 0.7374 | 73.74% |
| Honey bee toxicity | - | 0.9322 | 93.22% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6560 | 65.60% |
| Fish aquatic toxicity | + | 0.9702 | 97.02% |
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 | 96.96% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.58% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.40% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.03% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.64% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.93% | 97.25% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 88.21% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.17% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.11% | 89.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.30% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.10% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.20% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.61% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.65% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.22% | 99.23% |
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 | 25207984 |
| LOTUS | LTS0217609 |
| wikiData | Q105277663 |