Heptadeca-1,8-dien-11,13-diyne
| Internal ID | 2a1aaa03-0bd5-4b5f-a009-c3be013c0fde |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Acetylenes > Acyclic acetylenes > Alkatriynes |
| IUPAC Name | heptadeca-1,8-dien-11,13-diyne |
| SMILES (Canonical) | CCCC#CC#CCC=CCCCCCC=C |
| SMILES (Isomeric) | CCCC#CC#CCC=CCCCCCC=C |
| InChI | InChI=1S/C17H24/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,15,17H,1,4-7,9,11,13,16H2,2H3 |
| InChI Key | SNUOSFBMEJMULV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H24 |
| Molecular Weight | 228.37 g/mol |
| Exact Mass | 228.187800766 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 4.88 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9856 | 98.56% |
| Caco-2 | + | 0.9093 | 90.93% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Plasma membrane | 0.4671 | 46.71% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.8772 | 87.72% |
| OATP1B3 inhibitior | + | 0.9387 | 93.87% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7591 | 75.91% |
| P-glycoprotein inhibitior | - | 0.9255 | 92.55% |
| P-glycoprotein substrate | - | 0.7932 | 79.32% |
| CYP3A4 substrate | - | 0.5196 | 51.96% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.7704 | 77.04% |
| CYP3A4 inhibition | - | 0.9560 | 95.60% |
| CYP2C9 inhibition | - | 0.8472 | 84.72% |
| CYP2C19 inhibition | - | 0.8809 | 88.09% |
| CYP2D6 inhibition | - | 0.9450 | 94.50% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.7185 | 71.85% |
| CYP inhibitory promiscuity | - | 0.5532 | 55.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5400 | 54.00% |
| Carcinogenicity (trinary) | Non-required | 0.4517 | 45.17% |
| Eye corrosion | + | 0.9547 | 95.47% |
| Eye irritation | + | 0.7547 | 75.47% |
| Skin irritation | + | 0.6833 | 68.33% |
| Skin corrosion | - | 0.9810 | 98.10% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6426 | 64.26% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | + | 0.9198 | 91.98% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | - | 0.9222 | 92.22% |
| Mitochondrial toxicity | - | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.6467 | 64.67% |
| Acute Oral Toxicity (c) | III | 0.7670 | 76.70% |
| Estrogen receptor binding | - | 0.5227 | 52.27% |
| Androgen receptor binding | - | 0.6989 | 69.89% |
| Thyroid receptor binding | + | 0.5413 | 54.13% |
| Glucocorticoid receptor binding | - | 0.5728 | 57.28% |
| Aromatase binding | - | 0.5686 | 56.86% |
| PPAR gamma | + | 0.6965 | 69.65% |
| Honey bee toxicity | - | 0.8796 | 87.96% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9905 | 99.05% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.75% | 99.17% |
| CHEMBL5979 | P05186 | Alkaline phosphatase, tissue-nonspecific isozyme | 91.64% | 85.40% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.82% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.67% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.41% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.10% | 89.63% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.06% | 90.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.52% | 92.86% |
| CHEMBL240 | Q12809 | HERG | 84.99% | 89.76% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 84.82% | 97.34% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 84.45% | 83.57% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.37% | 87.45% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.93% | 91.81% |
| CHEMBL5251 | Q06187 | Tyrosine-protein kinase BTK | 83.04% | 98.51% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 82.77% | 90.75% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.33% | 97.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.79% | 96.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.99% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163026206 |
| LOTUS | LTS0047446 |
| wikiData | Q105256693 |