(10S)-10-hydroxyundeca-2,4,6,8-tetraynamide
| Internal ID | 52741476-fadb-4652-b5aa-2aa172e0cc56 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Primary carboxylic acid amides |
| IUPAC Name | (10S)-10-hydroxyundeca-2,4,6,8-tetraynamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H7NO2/c1-10(13)8-6-4-2-3-5-7-9-11(12)14/h10,13H,1H3,(H2,12,14)/t10-/m0/s1 |
| InChI Key | MGQYNHBGKXGGRA-JTQLQIEISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H7NO2 |
| Molecular Weight | 185.18 g/mol |
| Exact Mass | 185.047678466 g/mol |
| Topological Polar Surface Area (TPSA) | 63.30 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | -1.13 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9879 | 98.79% |
| Caco-2 | - | 0.8426 | 84.26% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5237 | 52.37% |
| OATP2B1 inhibitior | - | 0.8619 | 86.19% |
| OATP1B1 inhibitior | + | 0.9633 | 96.33% |
| OATP1B3 inhibitior | + | 0.9574 | 95.74% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8732 | 87.32% |
| P-glycoprotein inhibitior | - | 0.9638 | 96.38% |
| P-glycoprotein substrate | - | 0.8892 | 88.92% |
| CYP3A4 substrate | - | 0.6886 | 68.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8538 | 85.38% |
| CYP3A4 inhibition | - | 0.9363 | 93.63% |
| CYP2C9 inhibition | - | 0.9331 | 93.31% |
| CYP2C19 inhibition | - | 0.9450 | 94.50% |
| CYP2D6 inhibition | - | 0.9783 | 97.83% |
| CYP1A2 inhibition | - | 0.9405 | 94.05% |
| CYP2C8 inhibition | - | 0.9892 | 98.92% |
| CYP inhibitory promiscuity | - | 0.9675 | 96.75% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | + | 0.5600 | 56.00% |
| Carcinogenicity (trinary) | Non-required | 0.4758 | 47.58% |
| Eye corrosion | - | 0.8493 | 84.93% |
| Eye irritation | - | 0.5562 | 55.62% |
| Skin irritation | - | 0.6630 | 66.30% |
| Skin corrosion | - | 0.8383 | 83.83% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8023 | 80.23% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5953 | 59.53% |
| skin sensitisation | - | 0.9789 | 97.89% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.6120 | 61.20% |
| Acute Oral Toxicity (c) | III | 0.6232 | 62.32% |
| Estrogen receptor binding | - | 0.8773 | 87.73% |
| Androgen receptor binding | - | 0.7833 | 78.33% |
| Thyroid receptor binding | - | 0.6109 | 61.09% |
| Glucocorticoid receptor binding | - | 0.8086 | 80.86% |
| Aromatase binding | - | 0.6634 | 66.34% |
| PPAR gamma | - | 0.6953 | 69.53% |
| Honey bee toxicity | - | 0.9137 | 91.37% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.9400 | 94.00% |
| Fish aquatic toxicity | - | 0.9687 | 96.87% |
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 | 94.34% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.90% | 98.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.13% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.63% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.30% | 85.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.76% | 96.47% |
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 | 162953484 |
| LOTUS | LTS0219796 |
| wikiData | Q105163524 |