(5S,S)-5-methyl-3-(6-methyloctyl)furan-2(5H)-one
| Internal ID | a1725380-2e22-4244-9bbe-0f2e8fbeb205 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
| IUPAC Name | (2S)-2-methyl-4-[(6S)-6-methyloctyl]-2H-furan-5-one |
| SMILES (Canonical) | CCC(C)CCCCCC1=CC(OC1=O)C |
| SMILES (Isomeric) | CC[C@H](C)CCCCCC1=C[C@@H](OC1=O)C |
| InChI | InChI=1S/C14H24O2/c1-4-11(2)8-6-5-7-9-13-10-12(3)16-14(13)15/h10-12H,4-9H2,1-3H3/t11-,12-/m0/s1 |
| InChI Key | DIGSICVZYKFCTI-RYUDHWBXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H24O2 |
| Molecular Weight | 224.34 g/mol |
| Exact Mass | 224.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 3.85 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.9134 | 91.34% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4503 | 45.03% |
| OATP2B1 inhibitior | - | 0.8469 | 84.69% |
| OATP1B1 inhibitior | + | 0.8927 | 89.27% |
| OATP1B3 inhibitior | + | 0.9452 | 94.52% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.7836 | 78.36% |
| P-glycoprotein inhibitior | - | 0.9273 | 92.73% |
| P-glycoprotein substrate | - | 0.7544 | 75.44% |
| CYP3A4 substrate | + | 0.5113 | 51.13% |
| CYP2C9 substrate | - | 0.5814 | 58.14% |
| CYP2D6 substrate | - | 0.8888 | 88.88% |
| CYP3A4 inhibition | - | 0.6864 | 68.64% |
| CYP2C9 inhibition | - | 0.8450 | 84.50% |
| CYP2C19 inhibition | - | 0.5517 | 55.17% |
| CYP2D6 inhibition | - | 0.8997 | 89.97% |
| CYP1A2 inhibition | + | 0.6301 | 63.01% |
| CYP2C8 inhibition | - | 0.9336 | 93.36% |
| CYP inhibitory promiscuity | - | 0.5106 | 51.06% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5675 | 56.75% |
| Eye corrosion | - | 0.8992 | 89.92% |
| Eye irritation | + | 0.8703 | 87.03% |
| Skin irritation | + | 0.6190 | 61.90% |
| Skin corrosion | - | 0.9615 | 96.15% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4158 | 41.58% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | + | 0.5619 | 56.19% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.8222 | 82.22% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5706 | 57.06% |
| Acute Oral Toxicity (c) | III | 0.6989 | 69.89% |
| Estrogen receptor binding | - | 0.5547 | 55.47% |
| Androgen receptor binding | - | 0.7777 | 77.77% |
| Thyroid receptor binding | + | 0.5190 | 51.90% |
| Glucocorticoid receptor binding | - | 0.6450 | 64.50% |
| Aromatase binding | - | 0.5638 | 56.38% |
| PPAR gamma | - | 0.7423 | 74.23% |
| Honey bee toxicity | - | 0.9249 | 92.49% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9893 | 98.93% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 93.99% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.70% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.42% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.31% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.95% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.61% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.85% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.49% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.13% | 93.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.42% | 97.79% |
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 | 16090230 |
| LOTUS | LTS0270527 |
| wikiData | Q77377781 |