2-methyl-4-[2,7,11-trihydroxy-11-[5-(1-hydroxyheptadec-4-enyl)oxolan-2-yl]undecyl]-2H-furan-5-one
| Internal ID | 4cc3e1ca-ab1e-4082-83cf-1c4be7fae0ca |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
| IUPAC Name | 2-methyl-4-[2,7,11-trihydroxy-11-[5-(1-hydroxyheptadec-4-enyl)oxolan-2-yl]undecyl]-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-33(40)35-25-26-36(44-35)34(41)24-19-22-31(38)20-17-18-21-32(39)28-30-27-29(2)43-37(30)42/h14-15,27,29,31-36,38-41H,3-13,16-26,28H2,1-2H3 |
| InChI Key | UUZBYINALGBPKL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H66O7 |
| Molecular Weight | 622.90 g/mol |
| Exact Mass | 622.48085444 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 8.90 |
| Atomic LogP (AlogP) | 7.62 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 27 |
| There are no found synonyms. |
![2D Structure of 2-methyl-4-[2,7,11-trihydroxy-11-[5-(1-hydroxyheptadec-4-enyl)oxolan-2-yl]undecyl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/2-methyl-4-2711-trihydroxy-11-5-1-hydroxyheptadec-4-enyloxolan-2-ylundecyl-2h-furan-5-one.jpg "2D Structure of 2-methyl-4-[2,7,11-trihydroxy-11-[5-(1-hydroxyheptadec-4-enyl)oxolan-2-yl]undecyl]-2H-furan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9685 | 96.85% |
| Caco-2 | - | 0.8345 | 83.45% |
| Blood Brain Barrier | + | 0.5355 | 53.55% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7433 | 74.33% |
| OATP2B1 inhibitior | - | 0.5686 | 56.86% |
| OATP1B1 inhibitior | + | 0.8177 | 81.77% |
| OATP1B3 inhibitior | + | 0.9400 | 94.00% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7070 | 70.70% |
| BSEP inhibitior | + | 0.7598 | 75.98% |
| P-glycoprotein inhibitior | + | 0.6176 | 61.76% |
| P-glycoprotein substrate | - | 0.6083 | 60.83% |
| CYP3A4 substrate | + | 0.6134 | 61.34% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8673 | 86.73% |
| CYP3A4 inhibition | - | 0.6168 | 61.68% |
| CYP2C9 inhibition | - | 0.8834 | 88.34% |
| CYP2C19 inhibition | - | 0.6454 | 64.54% |
| CYP2D6 inhibition | - | 0.8954 | 89.54% |
| CYP1A2 inhibition | - | 0.7870 | 78.70% |
| CYP2C8 inhibition | - | 0.6887 | 68.87% |
| CYP inhibitory promiscuity | - | 0.8548 | 85.48% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6002 | 60.02% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.8984 | 89.84% |
| Skin irritation | - | 0.5384 | 53.84% |
| Skin corrosion | - | 0.9287 | 92.87% |
| Ames mutagenesis | - | 0.7437 | 74.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4067 | 40.67% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8111 | 81.11% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.6671 | 66.71% |
| Acute Oral Toxicity (c) | III | 0.4485 | 44.85% |
| Estrogen receptor binding | + | 0.7750 | 77.50% |
| Androgen receptor binding | + | 0.5706 | 57.06% |
| Thyroid receptor binding | - | 0.6494 | 64.94% |
| Glucocorticoid receptor binding | - | 0.5162 | 51.62% |
| Aromatase binding | - | 0.4891 | 48.91% |
| PPAR gamma | - | 0.5305 | 53.05% |
| Honey bee toxicity | - | 0.9170 | 91.70% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6575 | 65.75% |
| Fish aquatic toxicity | + | 0.9718 | 97.18% |
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 | 98.07% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.46% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.04% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.53% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.51% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.42% | 94.73% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.76% | 92.88% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.54% | 89.63% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.57% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.39% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.30% | 97.25% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.61% | 100.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 83.71% | 92.08% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 82.90% | 85.94% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.13% | 97.29% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.12% | 91.81% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.95% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.59% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.00% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.74% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.66% | 99.23% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.03% | 92.86% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 161201042 |
| LOTUS | LTS0010096 |
| wikiData | Q105279678 |