7-Phenyl-2,4,6-heptatriyn-1-ol
| Internal ID | 61ae6dc4-6323-4194-ad45-9082353bc08d |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 7-phenylhepta-2,4,6-triyn-1-ol |
| SMILES (Canonical) | C1=CC=C(C=C1)C#CC#CC#CCO |
| SMILES (Isomeric) | C1=CC=C(C=C1)C#CC#CC#CCO |
| InChI | InChI=1S/C13H8O/c14-12-8-3-1-2-5-9-13-10-6-4-7-11-13/h4,6-7,10-11,14H,12H2 |
| InChI Key | OBLAWABLSMUERW-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H8O |
| Molecular Weight | 180.20 g/mol |
| Exact Mass | 180.057514874 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.04 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 1-Phtyo |
| 60214-15-5 |
| 1-Phenylhepta-1,3,5-triyn-7-ol |
| 2,4,6-Heptatriyn-1-ol, 7-phenyl- |
| SCHEMBL9487985 |
| DTXSID80208966 |
| 7-Phenyl-2,4,6-heptatriyne-1-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9877 | 98.77% |
| Caco-2 | - | 0.5179 | 51.79% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4563 | 45.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9266 | 92.66% |
| OATP1B3 inhibitior | + | 0.9545 | 95.45% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9146 | 91.46% |
| P-glycoprotein inhibitior | - | 0.9706 | 97.06% |
| P-glycoprotein substrate | - | 0.9757 | 97.57% |
| CYP3A4 substrate | - | 0.7488 | 74.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7423 | 74.23% |
| CYP3A4 inhibition | - | 0.9205 | 92.05% |
| CYP2C9 inhibition | - | 0.8416 | 84.16% |
| CYP2C19 inhibition | - | 0.7520 | 75.20% |
| CYP2D6 inhibition | - | 0.9674 | 96.74% |
| CYP1A2 inhibition | + | 0.6682 | 66.82% |
| CYP2C8 inhibition | - | 0.7218 | 72.18% |
| CYP inhibitory promiscuity | - | 0.7699 | 76.99% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.5617 | 56.17% |
| Carcinogenicity (trinary) | Non-required | 0.6428 | 64.28% |
| Eye corrosion | + | 0.8892 | 88.92% |
| Eye irritation | + | 0.7659 | 76.59% |
| Skin irritation | + | 0.9140 | 91.40% |
| Skin corrosion | + | 0.9135 | 91.35% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8040 | 80.40% |
| Micronuclear | - | 0.7182 | 71.82% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | + | 0.8172 | 81.72% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.5099 | 50.99% |
| Acute Oral Toxicity (c) | III | 0.5063 | 50.63% |
| Estrogen receptor binding | - | 0.7730 | 77.30% |
| Androgen receptor binding | - | 0.5953 | 59.53% |
| Thyroid receptor binding | - | 0.5918 | 59.18% |
| Glucocorticoid receptor binding | - | 0.7106 | 71.06% |
| Aromatase binding | + | 0.6100 | 61.00% |
| PPAR gamma | - | 0.5146 | 51.46% |
| Honey bee toxicity | - | 0.9602 | 96.02% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.4289 | 42.89% |
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 | 93.93% | 94.62% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 87.86% | 96.42% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.70% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.42% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.84% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.50% | 90.17% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.10% | 94.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.84% | 86.33% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.16% | 92.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 3085176 |
| NPASS | NPC87543 |
| LOTUS | LTS0137497 |
| wikiData | Q83083109 |