4-[13-hydroxy-13-[5-[5-(1-hydroxy-5-oxoundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
| Internal ID | 7d2eb786-c56e-4b9e-8b0d-0a4da97e7136 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
| IUPAC Name | 4-[13-hydroxy-13-[5-[5-(1-hydroxy-5-oxoundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H64O7/c1-3-4-5-15-19-30(38)20-17-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(2)42-37(29)41/h27-28,31-36,39-40H,3-26H2,1-2H3 |
| InChI Key | UXAFVVQVJFYYBS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H64O7 |
| Molecular Weight | 620.90 g/mol |
| Exact Mass | 620.46520438 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 9.00 |
| Atomic LogP (AlogP) | 8.07 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 25 |
| There are no found synonyms. |
![2D Structure of 4-[13-hydroxy-13-[5-[5-(1-hydroxy-5-oxoundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/3cc42ec0-8599-11ee-a0ad-65d4335a58ef.jpg "2D Structure of 4-[13-hydroxy-13-[5-[5-(1-hydroxy-5-oxoundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9663 | 96.63% |
| Caco-2 | - | 0.8080 | 80.80% |
| Blood Brain Barrier | - | 0.5145 | 51.45% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.7937 | 79.37% |
| OATP2B1 inhibitior | - | 0.5615 | 56.15% |
| OATP1B1 inhibitior | + | 0.8518 | 85.18% |
| OATP1B3 inhibitior | + | 0.9266 | 92.66% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7361 | 73.61% |
| P-glycoprotein inhibitior | + | 0.6693 | 66.93% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6429 | 64.29% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8896 | 88.96% |
| CYP3A4 inhibition | - | 0.6520 | 65.20% |
| CYP2C9 inhibition | - | 0.8554 | 85.54% |
| CYP2C19 inhibition | - | 0.7234 | 72.34% |
| CYP2D6 inhibition | - | 0.8993 | 89.93% |
| CYP1A2 inhibition | - | 0.8054 | 80.54% |
| CYP2C8 inhibition | - | 0.5816 | 58.16% |
| CYP inhibitory promiscuity | - | 0.8964 | 89.64% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6014 | 60.14% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.8767 | 87.67% |
| Skin irritation | - | 0.5824 | 58.24% |
| Skin corrosion | - | 0.9296 | 92.96% |
| Ames mutagenesis | - | 0.7237 | 72.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5333 | 53.33% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5217 | 52.17% |
| skin sensitisation | - | 0.8560 | 85.60% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.7184 | 71.84% |
| Acute Oral Toxicity (c) | III | 0.4250 | 42.50% |
| Estrogen receptor binding | + | 0.7909 | 79.09% |
| Androgen receptor binding | - | 0.4865 | 48.65% |
| Thyroid receptor binding | - | 0.6618 | 66.18% |
| Glucocorticoid receptor binding | - | 0.5783 | 57.83% |
| Aromatase binding | + | 0.5282 | 52.82% |
| PPAR gamma | - | 0.5241 | 52.41% |
| Honey bee toxicity | - | 0.9072 | 90.72% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.6575 | 65.75% |
| Fish aquatic toxicity | + | 0.9851 | 98.51% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.14% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.74% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.89% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.91% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.38% | 99.17% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 93.42% | 85.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.14% | 94.73% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.08% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.21% | 99.23% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.66% | 92.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.39% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.59% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.06% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.27% | 100.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 83.91% | 94.66% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.52% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.97% | 93.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.74% | 95.17% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.66% | 93.31% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.55% | 89.63% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.24% | 83.82% |
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 | 461668 |
| LOTUS | LTS0000963 |
| wikiData | Q105280663 |