5-Heptatetracontyl-4-hydroxy-5-methyl-3-methylideneoxolan-2-one
| Internal ID | c7c0f7be-44bd-4726-82c2-5ffda53ac5ce |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | 5-heptatetracontyl-4-hydroxy-5-methyl-3-methylideneoxolan-2-one |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1(C(C(=C)C(=O)O1)O)C |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1(C(C(=C)C(=O)O1)O)C |
| InChI | InChI=1S/C53H102O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-53(3)51(54)50(2)52(55)56-53/h51,54H,2,4-49H2,1,3H3 |
| InChI Key | QSGKJPKFMYGSOH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C53H102O3 |
| Molecular Weight | 787.40 g/mol |
| Exact Mass | 786.78289711 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 25.00 |
| Atomic LogP (AlogP) | 18.18 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 46 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9850 | 98.50% |
| Caco-2 | - | 0.7291 | 72.91% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7022 | 70.22% |
| OATP2B1 inhibitior | - | 0.8560 | 85.60% |
| OATP1B1 inhibitior | + | 0.8796 | 87.96% |
| OATP1B3 inhibitior | + | 0.9169 | 91.69% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5570 | 55.70% |
| BSEP inhibitior | + | 0.7310 | 73.10% |
| P-glycoprotein inhibitior | - | 0.4484 | 44.84% |
| P-glycoprotein substrate | - | 0.8453 | 84.53% |
| CYP3A4 substrate | + | 0.5208 | 52.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8405 | 84.05% |
| CYP3A4 inhibition | - | 0.6104 | 61.04% |
| CYP2C9 inhibition | - | 0.7960 | 79.60% |
| CYP2C19 inhibition | - | 0.5794 | 57.94% |
| CYP2D6 inhibition | - | 0.9245 | 92.45% |
| CYP1A2 inhibition | - | 0.5471 | 54.71% |
| CYP2C8 inhibition | - | 0.8927 | 89.27% |
| CYP inhibitory promiscuity | - | 0.8222 | 82.22% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5715 | 57.15% |
| Eye corrosion | - | 0.9748 | 97.48% |
| Eye irritation | - | 0.6024 | 60.24% |
| Skin irritation | + | 0.5425 | 54.25% |
| Skin corrosion | - | 0.9026 | 90.26% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3975 | 39.75% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5710 | 57.10% |
| skin sensitisation | - | 0.6695 | 66.95% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.8124 | 81.24% |
| Acute Oral Toxicity (c) | III | 0.4921 | 49.21% |
| Estrogen receptor binding | + | 0.7516 | 75.16% |
| Androgen receptor binding | - | 0.6504 | 65.04% |
| Thyroid receptor binding | - | 0.5906 | 59.06% |
| Glucocorticoid receptor binding | - | 0.4703 | 47.03% |
| Aromatase binding | - | 0.5532 | 55.32% |
| PPAR gamma | + | 0.5926 | 59.26% |
| Honey bee toxicity | - | 0.9752 | 97.52% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9879 | 98.79% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.80% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.77% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.60% | 89.63% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 93.36% | 98.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.62% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.59% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.06% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.61% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.16% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.94% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.89% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73836989 |
| LOTUS | LTS0036215 |
| wikiData | Q104400251 |