Deca-5,7,9-triynol
| Internal ID | 195d008e-13f8-4e4a-af50-9b03984fbaad |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | deca-5,7,9-triyn-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H10O/c1-2-3-4-5-6-7-8-9-10-11/h1,11H,7-10H2 |
| InChI Key | VDBSEYQHNLRFFP-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H10O |
| Molecular Weight | 146.19 g/mol |
| Exact Mass | 146.073164938 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 0.79 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| RefChem:131142 |
| deca-5,7,9-triyn-1-ol |
| 5,7,9-decanetriyn-1-ol |
| CHEBI:203820 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9617 | 96.17% |
| Caco-2 | - | 0.5919 | 59.19% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.4992 | 49.92% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.8931 | 89.31% |
| OATP1B3 inhibitior | + | 0.9463 | 94.63% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9616 | 96.16% |
| P-glycoprotein inhibitior | - | 0.9786 | 97.86% |
| P-glycoprotein substrate | - | 0.9566 | 95.66% |
| CYP3A4 substrate | - | 0.6339 | 63.39% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7269 | 72.69% |
| CYP3A4 inhibition | - | 0.9081 | 90.81% |
| CYP2C9 inhibition | - | 0.7579 | 75.79% |
| CYP2C19 inhibition | - | 0.9193 | 91.93% |
| CYP2D6 inhibition | - | 0.9542 | 95.42% |
| CYP1A2 inhibition | - | 0.5742 | 57.42% |
| CYP2C8 inhibition | - | 0.8582 | 85.82% |
| CYP inhibitory promiscuity | - | 0.8400 | 84.00% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Non-required | 0.5714 | 57.14% |
| Eye corrosion | + | 0.9348 | 93.48% |
| Eye irritation | + | 0.8851 | 88.51% |
| Skin irritation | + | 0.8505 | 85.05% |
| Skin corrosion | + | 0.7257 | 72.57% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6355 | 63.55% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5041 | 50.41% |
| skin sensitisation | + | 0.6105 | 61.05% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.9667 | 96.67% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5819 | 58.19% |
| Acute Oral Toxicity (c) | II | 0.7462 | 74.62% |
| Estrogen receptor binding | - | 0.8840 | 88.40% |
| Androgen receptor binding | - | 0.7735 | 77.35% |
| Thyroid receptor binding | - | 0.7918 | 79.18% |
| Glucocorticoid receptor binding | - | 0.8979 | 89.79% |
| Aromatase binding | - | 0.7514 | 75.14% |
| PPAR gamma | - | 0.8688 | 86.88% |
| Honey bee toxicity | - | 0.9123 | 91.23% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.6081 | 60.81% |
| Fish aquatic toxicity | - | 0.9021 | 90.21% |
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 | 87.07% | 96.09% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.81% | 87.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.58% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 12051452 |
| LOTUS | LTS0230412 |
| wikiData | Q77381152 |