Dehydrofalcarinol
| Internal ID | 12a2700b-0b47-4683-b3f4-4e49a6d54511 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | (3R,9Z)-heptadeca-1,9,16-trien-4,6-diyn-3-ol |
| SMILES (Canonical) | C=CCCCCCC=CCC#CC#CC(C=C)O |
| SMILES (Isomeric) | C=CCCCCC/C=C\CC#CC#C[C@@H](C=C)O |
| InChI | InChI=1S/C17H22O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h3-4,10-11,17-18H,1-2,5-9,12H2/b11-10-/t17-/m1/s1 |
| InChI Key | JRLHSTVTOOELAF-QXPKXGMISA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C17H22O |
| Molecular Weight | 242.36 g/mol |
| Exact Mass | 242.167065321 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 3.62 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| CHEBI:81289 |
| DTXSID601258719 |
| C17716 |
| (3R,9Z)-1,9,16-Heptadecatriene-4,6-diyn-3-ol |
| (3R,9Z)-heptadeca-1,9,16-trien-4,6-diyn-3-ol |
| Q27155228 |
| 36150-08-0 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9787 | 97.87% |
| Caco-2 | + | 0.5699 | 56.99% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Plasma membrane | 0.4567 | 45.67% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.8899 | 88.99% |
| OATP1B3 inhibitior | + | 0.9475 | 94.75% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8691 | 86.91% |
| P-glycoprotein inhibitior | - | 0.9297 | 92.97% |
| P-glycoprotein substrate | - | 0.8619 | 86.19% |
| CYP3A4 substrate | - | 0.5303 | 53.03% |
| CYP2C9 substrate | - | 0.8004 | 80.04% |
| CYP2D6 substrate | - | 0.7210 | 72.10% |
| CYP3A4 inhibition | - | 0.9150 | 91.50% |
| CYP2C9 inhibition | - | 0.8077 | 80.77% |
| CYP2C19 inhibition | - | 0.8215 | 82.15% |
| CYP2D6 inhibition | - | 0.9591 | 95.91% |
| CYP1A2 inhibition | - | 0.5892 | 58.92% |
| CYP2C8 inhibition | - | 0.7411 | 74.11% |
| CYP inhibitory promiscuity | - | 0.6933 | 69.33% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | + | 0.5300 | 53.00% |
| Carcinogenicity (trinary) | Non-required | 0.5831 | 58.31% |
| Eye corrosion | + | 0.9573 | 95.73% |
| Eye irritation | - | 0.7214 | 72.14% |
| Skin irritation | + | 0.7162 | 71.62% |
| Skin corrosion | - | 0.5924 | 59.24% |
| Ames mutagenesis | - | 0.6083 | 60.83% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.6591 | 65.91% |
| skin sensitisation | + | 0.7964 | 79.64% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.9111 | 91.11% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.4739 | 47.39% |
| Acute Oral Toxicity (c) | III | 0.3326 | 33.26% |
| Estrogen receptor binding | - | 0.7766 | 77.66% |
| Androgen receptor binding | - | 0.7737 | 77.37% |
| Thyroid receptor binding | - | 0.5169 | 51.69% |
| Glucocorticoid receptor binding | + | 0.6165 | 61.65% |
| Aromatase binding | - | 0.5274 | 52.74% |
| PPAR gamma | + | 0.7119 | 71.19% |
| Honey bee toxicity | - | 0.7388 | 73.88% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5438 | 54.38% |
| Fish aquatic toxicity | + | 0.7875 | 78.75% |
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 | 91.52% | 99.17% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 89.73% | 95.00% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 87.85% | 92.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.35% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.57% | 94.75% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.73% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.44% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.99% | 94.45% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 80.50% | 95.52% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.08% | 92.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 13895593 |
| NPASS | NPC292841 |
| LOTUS | LTS0070367 |
| wikiData | Q27155228 |