(5Z,8Z,11R*,12R*)-11,12-dihydroxytetradeca-5,8-dienamide
| Internal ID | bca0af73-672a-4d60-b53d-f828c8dd0c17 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Polyols > 1,2-diols |
| IUPAC Name | (5Z,8Z)-11,12-dihydroxytetradeca-5,8-dienamide |
| SMILES (Canonical) | CCC(C(CC=CCC=CCCCC(=O)N)O)O |
| SMILES (Isomeric) | CCC(C(C/C=C\C/C=C\CCCC(=O)N)O)O |
| InChI | InChI=1S/C14H25NO3/c1-2-12(16)13(17)10-8-6-4-3-5-7-9-11-14(15)18/h3,5-6,8,12-13,16-17H,2,4,7,9-11H2,1H3,(H2,15,18)/b5-3-,8-6- |
| InChI Key | ZRAPVLSWOKTYNU-NIOMPZRHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H25NO3 |
| Molecular Weight | 255.35 g/mol |
| Exact Mass | 255.18344366 g/mol |
| Topological Polar Surface Area (TPSA) | 83.60 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.67 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| AKOS040737280 |
| (5Z,8Z,11R*,12R*)-11,12-dihydroxytetradeca-5,8-dienamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9708 | 97.08% |
| Caco-2 | + | 0.6420 | 64.20% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7221 | 72.21% |
| OATP2B1 inhibitior | - | 0.8534 | 85.34% |
| OATP1B1 inhibitior | + | 0.7306 | 73.06% |
| OATP1B3 inhibitior | + | 0.9366 | 93.66% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8047 | 80.47% |
| P-glycoprotein inhibitior | - | 0.9338 | 93.38% |
| P-glycoprotein substrate | - | 0.8846 | 88.46% |
| CYP3A4 substrate | - | 0.5895 | 58.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8407 | 84.07% |
| CYP3A4 inhibition | - | 0.8987 | 89.87% |
| CYP2C9 inhibition | - | 0.8763 | 87.63% |
| CYP2C19 inhibition | - | 0.8760 | 87.60% |
| CYP2D6 inhibition | - | 0.9110 | 91.10% |
| CYP1A2 inhibition | + | 0.5905 | 59.05% |
| CYP2C8 inhibition | - | 0.9410 | 94.10% |
| CYP inhibitory promiscuity | - | 0.8971 | 89.71% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.5737 | 57.37% |
| Eye corrosion | - | 0.9618 | 96.18% |
| Eye irritation | - | 0.9922 | 99.22% |
| Skin irritation | - | 0.6863 | 68.63% |
| Skin corrosion | - | 0.9150 | 91.50% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.6289 | 62.89% |
| skin sensitisation | - | 0.9268 | 92.68% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5269 | 52.69% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.9052 | 90.52% |
| Acute Oral Toxicity (c) | III | 0.5353 | 53.53% |
| Estrogen receptor binding | + | 0.6458 | 64.58% |
| Androgen receptor binding | - | 0.8763 | 87.63% |
| Thyroid receptor binding | + | 0.5677 | 56.77% |
| Glucocorticoid receptor binding | + | 0.6685 | 66.85% |
| Aromatase binding | - | 0.6534 | 65.34% |
| PPAR gamma | + | 0.7419 | 74.19% |
| Honey bee toxicity | - | 0.9767 | 97.67% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.7595 | 75.95% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.63% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.19% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.87% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.44% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.19% | 96.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.90% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.35% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.89% | 97.29% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.94% | 98.75% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.56% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139589460 |
| LOTUS | LTS0218863 |
| wikiData | Q105165344 |