Heptadeca-8,10-dien-4,6-diynyl acetate
| Internal ID | 42dcbb43-178f-4b8a-b29e-2fd46667f2d2 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters |
| IUPAC Name | heptadeca-8,10-dien-4,6-diynyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(2)20/h8-11H,3-7,16-18H2,1-2H3 |
| InChI Key | JZSFGOQYGFJGNZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H26O2 |
| Molecular Weight | 286.40 g/mol |
| Exact Mass | 286.193280068 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 4.42 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9966 | 99.66% |
| Caco-2 | + | 0.7645 | 76.45% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Plasma membrane | 0.4433 | 44.33% |
| OATP2B1 inhibitior | - | 0.8538 | 85.38% |
| OATP1B1 inhibitior | + | 0.8354 | 83.54% |
| OATP1B3 inhibitior | + | 0.8985 | 89.85% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.4906 | 49.06% |
| P-glycoprotein inhibitior | - | 0.7649 | 76.49% |
| P-glycoprotein substrate | - | 0.7952 | 79.52% |
| CYP3A4 substrate | + | 0.5781 | 57.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8720 | 87.20% |
| CYP3A4 inhibition | - | 0.8536 | 85.36% |
| CYP2C9 inhibition | - | 0.9074 | 90.74% |
| CYP2C19 inhibition | - | 0.8952 | 89.52% |
| CYP2D6 inhibition | - | 0.9233 | 92.33% |
| CYP1A2 inhibition | + | 0.6435 | 64.35% |
| CYP2C8 inhibition | - | 0.5854 | 58.54% |
| CYP inhibitory promiscuity | - | 0.6571 | 65.71% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6300 | 63.00% |
| Carcinogenicity (trinary) | Non-required | 0.6690 | 66.90% |
| Eye corrosion | + | 0.9221 | 92.21% |
| Eye irritation | - | 0.5864 | 58.64% |
| Skin irritation | + | 0.5596 | 55.96% |
| Skin corrosion | - | 0.9862 | 98.62% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6601 | 66.01% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5677 | 56.77% |
| skin sensitisation | + | 0.8677 | 86.77% |
| Respiratory toxicity | - | 0.9111 | 91.11% |
| Reproductive toxicity | - | 1.0000 | 100.00% |
| Mitochondrial toxicity | - | 1.0000 | 100.00% |
| Nephrotoxicity | + | 0.8116 | 81.16% |
| Acute Oral Toxicity (c) | III | 0.8520 | 85.20% |
| Estrogen receptor binding | + | 0.6135 | 61.35% |
| Androgen receptor binding | + | 0.6855 | 68.55% |
| Thyroid receptor binding | + | 0.5232 | 52.32% |
| Glucocorticoid receptor binding | - | 0.6586 | 65.86% |
| Aromatase binding | - | 0.5828 | 58.28% |
| PPAR gamma | + | 0.5857 | 58.57% |
| Honey bee toxicity | - | 0.9210 | 92.10% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.8953 | 89.53% |
| Fish aquatic toxicity | + | 0.9849 | 98.49% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.07% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.14% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.16% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.70% | 94.45% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.22% | 92.08% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.10% | 92.86% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.83% | 89.63% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.22% | 97.29% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.42% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.50% | 96.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.50% | 91.81% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 83.64% | 96.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.38% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.83% | 89.34% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 82.44% | 87.45% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.15% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163024671 |
| LOTUS | LTS0175414 |
| wikiData | Q105137564 |