Homoancepsenolide
| Internal ID | e81f47b2-0014-46bb-bdae-3e818b6e4d7a |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
| IUPAC Name | (2S)-2-methyl-4-[14-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tetradecyl]-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H38O4/c1-19-17-21(23(25)27-19)15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-18-20(2)28-24(22)26/h17-20H,3-16H2,1-2H3/t19-,20-/m0/s1 |
| InChI Key | WPGYLBYQMCFKCB-PMACEKPBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H38O4 |
| Molecular Weight | 390.60 g/mol |
| Exact Mass | 390.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 8.10 |
| Atomic LogP (AlogP) | 6.19 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 15 |
| (2S)-2-methyl-4-(14-((2S)-2-methyl-5-oxo-2H-furan-4-yl)tetradecyl)-2H-furan-5-one |
| (2S)-2-methyl-4-[14-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tetradecyl]-2H-furan-5-one |
| RefChem:146699 |
| CHEMBL484441 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9718 | 97.18% |
| Caco-2 | - | 0.5157 | 51.57% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8410 | 84.10% |
| OATP2B1 inhibitior | - | 0.8552 | 85.52% |
| OATP1B1 inhibitior | + | 0.9092 | 90.92% |
| OATP1B3 inhibitior | + | 0.9398 | 93.98% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.6483 | 64.83% |
| P-glycoprotein inhibitior | + | 0.6768 | 67.68% |
| P-glycoprotein substrate | - | 0.9229 | 92.29% |
| CYP3A4 substrate | - | 0.5463 | 54.63% |
| CYP2C9 substrate | + | 0.5981 | 59.81% |
| CYP2D6 substrate | - | 0.8849 | 88.49% |
| CYP3A4 inhibition | - | 0.8483 | 84.83% |
| CYP2C9 inhibition | - | 0.7915 | 79.15% |
| CYP2C19 inhibition | - | 0.7713 | 77.13% |
| CYP2D6 inhibition | - | 0.8736 | 87.36% |
| CYP1A2 inhibition | - | 0.6064 | 60.64% |
| CYP2C8 inhibition | - | 0.9622 | 96.22% |
| CYP inhibitory promiscuity | - | 0.7316 | 73.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8696 | 86.96% |
| Carcinogenicity (trinary) | Non-required | 0.5844 | 58.44% |
| Eye corrosion | - | 0.8948 | 89.48% |
| Eye irritation | - | 0.6181 | 61.81% |
| Skin irritation | - | 0.6152 | 61.52% |
| Skin corrosion | - | 0.9414 | 94.14% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4357 | 43.57% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.7551 | 75.51% |
| skin sensitisation | - | 0.7360 | 73.60% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.6764 | 67.64% |
| Acute Oral Toxicity (c) | III | 0.7888 | 78.88% |
| Estrogen receptor binding | + | 0.5661 | 56.61% |
| Androgen receptor binding | - | 0.6004 | 60.04% |
| Thyroid receptor binding | + | 0.5242 | 52.42% |
| Glucocorticoid receptor binding | + | 0.5807 | 58.07% |
| Aromatase binding | - | 0.4929 | 49.29% |
| PPAR gamma | - | 0.5332 | 53.32% |
| Honey bee toxicity | - | 0.9246 | 92.46% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5521 | 55.21% |
| Fish aquatic toxicity | + | 0.9704 | 97.04% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.31% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.19% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.17% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.60% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.53% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.47% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.66% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 10318257 |
| LOTUS | LTS0232958 |
| wikiData | Q105309903 |