(2R)-3-hydroxy-2-methyl-4-[14-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]tetradecyl]-2H-furan-5-one
| Internal ID | 23725672-4fc7-4837-af1e-ae60086bef2d |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
| IUPAC Name | (2R)-3-hydroxy-2-methyl-4-[14-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]tetradecyl]-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H38O5/c1-18-17-20(23(26)28-18)15-13-11-9-7-5-3-4-6-8-10-12-14-16-21-22(25)19(2)29-24(21)27/h17-19,25H,3-16H2,1-2H3/t18-,19-/m1/s1 |
| InChI Key | AOIIBPKSOSMTEV-RTBURBONSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H38O5 |
| Molecular Weight | 406.60 g/mol |
| Exact Mass | 406.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 6.08 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of (2R)-3-hydroxy-2-methyl-4-[14-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]tetradecyl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/2r-3-hydroxy-2-methyl-4-14-2r-2-methyl-5-oxo-2h-furan-4-yltetradecyl-2h-furan-5-one.jpg "2D Structure of (2R)-3-hydroxy-2-methyl-4-[14-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]tetradecyl]-2H-furan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8827 | 88.27% |
| Caco-2 | - | 0.5485 | 54.85% |
| Blood Brain Barrier | + | 0.6605 | 66.05% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8669 | 86.69% |
| OATP2B1 inhibitior | - | 0.8539 | 85.39% |
| OATP1B1 inhibitior | + | 0.8533 | 85.33% |
| OATP1B3 inhibitior | + | 0.9175 | 91.75% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7070 | 70.70% |
| BSEP inhibitior | - | 0.5827 | 58.27% |
| P-glycoprotein inhibitior | - | 0.4497 | 44.97% |
| P-glycoprotein substrate | - | 0.8175 | 81.75% |
| CYP3A4 substrate | + | 0.5523 | 55.23% |
| CYP2C9 substrate | + | 0.5936 | 59.36% |
| CYP2D6 substrate | - | 0.8989 | 89.89% |
| CYP3A4 inhibition | - | 0.8688 | 86.88% |
| CYP2C9 inhibition | - | 0.7445 | 74.45% |
| CYP2C19 inhibition | - | 0.7412 | 74.12% |
| CYP2D6 inhibition | - | 0.8997 | 89.97% |
| CYP1A2 inhibition | - | 0.7010 | 70.10% |
| CYP2C8 inhibition | - | 0.8309 | 83.09% |
| CYP inhibitory promiscuity | - | 0.8856 | 88.56% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9171 | 91.71% |
| Carcinogenicity (trinary) | Non-required | 0.5340 | 53.40% |
| Eye corrosion | - | 0.9467 | 94.67% |
| Eye irritation | - | 0.6609 | 66.09% |
| Skin irritation | - | 0.6101 | 61.01% |
| Skin corrosion | - | 0.9327 | 93.27% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5681 | 56.81% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6584 | 65.84% |
| skin sensitisation | - | 0.8250 | 82.50% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6927 | 69.27% |
| Acute Oral Toxicity (c) | III | 0.5400 | 54.00% |
| Estrogen receptor binding | - | 0.4766 | 47.66% |
| Androgen receptor binding | - | 0.7052 | 70.52% |
| Thyroid receptor binding | + | 0.5783 | 57.83% |
| Glucocorticoid receptor binding | + | 0.6236 | 62.36% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.5382 | 53.82% |
| Honey bee toxicity | - | 0.9030 | 90.30% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5289 | 52.89% |
| Fish aquatic toxicity | + | 0.9494 | 94.94% |
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 | 97.54% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.45% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.60% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.14% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.64% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.57% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.41% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 54688190 |
| LOTUS | LTS0180577 |
| wikiData | Q104915688 |