(S)-7-Phenyl-4,6-heptadiyne-2-ol
| Internal ID | bed21acb-24aa-4315-8f12-f2e67edb6dc3 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (2S)-7-phenylhepta-4,6-diyn-2-ol |
| SMILES (Canonical) | CC(CC#CC#CC1=CC=CC=C1)O |
| SMILES (Isomeric) | C[C@@H](CC#CC#CC1=CC=CC=C1)O |
| InChI | InChI=1S/C13H12O/c1-12(14)8-4-2-5-9-13-10-6-3-7-11-13/h3,6-7,10-12,14H,8H2,1H3/t12-/m0/s1 |
| InChI Key | QUBDTHLFIKDCBG-LBPRGKRZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H12O |
| Molecular Weight | 184.23 g/mol |
| Exact Mass | 184.088815002 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 1.81 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9916 | 99.16% |
| Caco-2 | + | 0.7160 | 71.60% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5331 | 53.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9358 | 93.58% |
| OATP1B3 inhibitior | + | 0.9597 | 95.97% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9476 | 94.76% |
| P-glycoprotein inhibitior | - | 0.9838 | 98.38% |
| P-glycoprotein substrate | - | 0.9381 | 93.81% |
| CYP3A4 substrate | - | 0.7115 | 71.15% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3696 | 36.96% |
| CYP3A4 inhibition | - | 0.8796 | 87.96% |
| CYP2C9 inhibition | - | 0.8697 | 86.97% |
| CYP2C19 inhibition | - | 0.6856 | 68.56% |
| CYP2D6 inhibition | - | 0.9282 | 92.82% |
| CYP1A2 inhibition | + | 0.6535 | 65.35% |
| CYP2C8 inhibition | - | 0.8760 | 87.60% |
| CYP inhibitory promiscuity | - | 0.8383 | 83.83% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | + | 0.5153 | 51.53% |
| Carcinogenicity (trinary) | Non-required | 0.6255 | 62.55% |
| Eye corrosion | - | 0.7154 | 71.54% |
| Eye irritation | - | 0.5255 | 52.55% |
| Skin irritation | + | 0.8089 | 80.89% |
| Skin corrosion | - | 0.4936 | 49.36% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7273 | 72.73% |
| Micronuclear | - | 0.9097 | 90.97% |
| Hepatotoxicity | + | 0.6088 | 60.88% |
| skin sensitisation | + | 0.8804 | 88.04% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6268 | 62.68% |
| Acute Oral Toxicity (c) | III | 0.4604 | 46.04% |
| Estrogen receptor binding | - | 0.6723 | 67.23% |
| Androgen receptor binding | - | 0.6350 | 63.50% |
| Thyroid receptor binding | + | 0.5227 | 52.27% |
| Glucocorticoid receptor binding | - | 0.7651 | 76.51% |
| Aromatase binding | - | 0.6161 | 61.61% |
| PPAR gamma | - | 0.5471 | 54.71% |
| Honey bee toxicity | - | 0.9712 | 97.12% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.4511 | 45.11% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.82% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.97% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.12% | 90.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.81% | 94.62% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 85.24% | 96.42% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.03% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.86% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.54% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.53% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101395939 |
| NPASS | NPC41985 |
| LOTUS | LTS0106022 |
| wikiData | Q105228027 |