(6Z,9Z,12Z,15Z)-1,6,9,12,15-tricosapentaene
| Internal ID | bb34b84a-bf7c-41e4-9408-18816c771ff4 |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Unsaturated aliphatic hydrocarbons |
| IUPAC Name | (6Z,9Z,12Z,15Z)-tricosa-1,6,9,12,15-pentaene |
| SMILES (Canonical) | CCCCCCCC=CCC=CCC=CCC=CCCCC=C |
| SMILES (Isomeric) | CCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC=C |
| InChI | InChI=1S/C23H38/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h3,11,13,16-19,22-23H,1,4-10,12,14-15,20-21H2,2H3/b13-11-,18-16-,19-17-,23-22- |
| InChI Key | KSTLXIDVANTFAW-JBGDZKJPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H38 |
| Molecular Weight | 314.50 g/mol |
| Exact Mass | 314.297351212 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 9.70 |
| Atomic LogP (AlogP) | 8.10 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 16 |
| (6Z,9Z,12Z,15Z)-1,6,9,12,15-tricosapentaene |
| (6Z,9Z,12Z,15Z)-tricosa-1,6,9,12,15-pentaene |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9906 | 99.06% |
| Caco-2 | + | 0.7102 | 71.02% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.4578 | 45.78% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | - | 0.3324 | 33.24% |
| OATP1B3 inhibitior | + | 0.9239 | 92.39% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6813 | 68.13% |
| P-glycoprotein inhibitior | - | 0.5463 | 54.63% |
| P-glycoprotein substrate | - | 0.9085 | 90.85% |
| CYP3A4 substrate | - | 0.6090 | 60.90% |
| CYP2C9 substrate | - | 0.8202 | 82.02% |
| CYP2D6 substrate | - | 0.7454 | 74.54% |
| CYP3A4 inhibition | - | 0.9832 | 98.32% |
| CYP2C9 inhibition | - | 0.9157 | 91.57% |
| CYP2C19 inhibition | - | 0.9190 | 91.90% |
| CYP2D6 inhibition | - | 0.9426 | 94.26% |
| CYP1A2 inhibition | + | 0.5418 | 54.18% |
| CYP2C8 inhibition | - | 0.7179 | 71.79% |
| CYP inhibitory promiscuity | - | 0.6838 | 68.38% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5800 | 58.00% |
| Carcinogenicity (trinary) | Non-required | 0.5494 | 54.94% |
| Eye corrosion | + | 0.9841 | 98.41% |
| Eye irritation | + | 0.7614 | 76.14% |
| Skin irritation | + | 0.8622 | 86.22% |
| Skin corrosion | - | 0.9742 | 97.42% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7917 | 79.17% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5199 | 51.99% |
| skin sensitisation | + | 0.9605 | 96.05% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | - | 1.0000 | 100.00% |
| Mitochondrial toxicity | - | 1.0000 | 100.00% |
| Nephrotoxicity | + | 0.5118 | 51.18% |
| Acute Oral Toxicity (c) | III | 0.6572 | 65.72% |
| Estrogen receptor binding | + | 0.7812 | 78.12% |
| Androgen receptor binding | - | 0.7945 | 79.45% |
| Thyroid receptor binding | + | 0.7305 | 73.05% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.5142 | 51.42% |
| PPAR gamma | + | 0.6584 | 65.84% |
| Honey bee toxicity | - | 0.9709 | 97.09% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.8500 | 85.00% |
| Fish aquatic toxicity | + | 0.9955 | 99.55% |
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 |
|---|---|---|---|---|
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.61% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.44% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.82% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.67% | 89.63% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 89.00% | 91.81% |
| CHEMBL240 | Q12809 | HERG | 87.32% | 89.76% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 85.80% | 98.35% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.69% | 92.86% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.31% | 97.29% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 84.87% | 90.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.75% | 90.17% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 83.19% | 85.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.98% | 96.09% |
| CHEMBL5979 | P05186 | Alkaline phosphatase, tissue-nonspecific isozyme | 82.57% | 85.40% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.34% | 97.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 81.39% | 87.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.92% | 86.33% |
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 | 139036296 |
| LOTUS | LTS0089724 |
| wikiData | Q105145582 |