(R)-7-Phenyl-4,6-heptadiyne-1,2-diol
| Internal ID | 0825f787-e4a6-4a0d-8d02-a4461ec9b324 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (2R)-7-phenylhepta-4,6-diyne-1,2-diol |
| SMILES (Canonical) | C1=CC=C(C=C1)C#CC#CCC(CO)O |
| SMILES (Isomeric) | C1=CC=C(C=C1)C#CC#CC[C@H](CO)O |
| InChI | InChI=1S/C13H12O2/c14-11-13(15)10-6-2-5-9-12-7-3-1-4-8-12/h1,3-4,7-8,13-15H,10-11H2/t13-/m1/s1 |
| InChI Key | BPHYVBORYLOYDN-CYBMUJFWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H12O2 |
| Molecular Weight | 200.23 g/mol |
| Exact Mass | 200.083729621 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 0.78 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9713 | 97.13% |
| Caco-2 | - | 0.6362 | 63.62% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7005 | 70.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9453 | 94.53% |
| OATP1B3 inhibitior | + | 0.9468 | 94.68% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9180 | 91.80% |
| P-glycoprotein inhibitior | - | 0.9785 | 97.85% |
| P-glycoprotein substrate | - | 0.9489 | 94.89% |
| CYP3A4 substrate | - | 0.7008 | 70.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6841 | 68.41% |
| CYP3A4 inhibition | - | 0.8703 | 87.03% |
| CYP2C9 inhibition | - | 0.8594 | 85.94% |
| CYP2C19 inhibition | - | 0.7839 | 78.39% |
| CYP2D6 inhibition | - | 0.9432 | 94.32% |
| CYP1A2 inhibition | - | 0.5810 | 58.10% |
| CYP2C8 inhibition | - | 0.7977 | 79.77% |
| CYP inhibitory promiscuity | - | 0.8706 | 87.06% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.6976 | 69.76% |
| Eye corrosion | - | 0.8085 | 80.85% |
| Eye irritation | - | 0.7317 | 73.17% |
| Skin irritation | + | 0.6601 | 66.01% |
| Skin corrosion | - | 0.7368 | 73.68% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5792 | 57.92% |
| Micronuclear | - | 0.8209 | 82.09% |
| Hepatotoxicity | - | 0.5946 | 59.46% |
| skin sensitisation | + | 0.8308 | 83.08% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7124 | 71.24% |
| Acute Oral Toxicity (c) | III | 0.5486 | 54.86% |
| Estrogen receptor binding | - | 0.5906 | 59.06% |
| Androgen receptor binding | - | 0.7036 | 70.36% |
| Thyroid receptor binding | - | 0.5135 | 51.35% |
| Glucocorticoid receptor binding | - | 0.6025 | 60.25% |
| Aromatase binding | + | 0.6039 | 60.39% |
| PPAR gamma | - | 0.5091 | 50.91% |
| Honey bee toxicity | - | 0.9213 | 92.13% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.8361 | 83.61% |
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 |
|---|---|---|---|---|
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 96.63% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.36% | 94.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.26% | 98.95% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 90.55% | 94.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.21% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.11% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.19% | 95.56% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 81.77% | 96.42% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.31% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101808987 |
| NPASS | NPC279451 |
| LOTUS | LTS0143799 |
| wikiData | Q104942318 |