[8,13-dihydroxy-13-[5-(1-hydroxypentadecyl)oxolan-2-yl]-1-(2-methyl-5-oxo-2H-furan-4-yl)tridecan-2-yl] acetate
| Internal ID | 8b952d47-2912-4357-ba79-da0eb290e1c6 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
| IUPAC Name | [8,13-dihydroxy-13-[5-(1-hydroxypentadecyl)oxolan-2-yl]-1-(2-methyl-5-oxo-2H-furan-4-yl)tridecan-2-yl] acetate |
| SMILES (Canonical) | CCCCCCCCCCCCCCC(C1CCC(O1)C(CCCCC(CCCCCC(CC2=CC(OC2=O)C)OC(=O)C)O)O)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCCC(C1CCC(O1)C(CCCCC(CCCCCC(CC2=CC(OC2=O)C)OC(=O)C)O)O)O |
| InChI | InChI=1S/C39H70O8/c1-4-5-6-7-8-9-10-11-12-13-14-18-24-35(42)37-26-27-38(47-37)36(43)25-20-19-22-33(41)21-16-15-17-23-34(46-31(3)40)29-32-28-30(2)45-39(32)44/h28,30,33-38,41-43H,4-27,29H2,1-3H3 |
| InChI Key | BVKICXIZGULOKS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H70O8 |
| Molecular Weight | 667.00 g/mol |
| Exact Mass | 666.50706919 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 10.10 |
| Atomic LogP (AlogP) | 8.41 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 29 |
| There are no found synonyms. |
![2D Structure of [8,13-dihydroxy-13-[5-(1-hydroxypentadecyl)oxolan-2-yl]-1-(2-methyl-5-oxo-2H-furan-4-yl)tridecan-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/29c8e220-8629-11ee-b88b-8d3039799d1e.jpg "2D Structure of [8,13-dihydroxy-13-[5-(1-hydroxypentadecyl)oxolan-2-yl]-1-(2-methyl-5-oxo-2H-furan-4-yl)tridecan-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9605 | 96.05% |
| Caco-2 | - | 0.8328 | 83.28% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7495 | 74.95% |
| OATP2B1 inhibitior | - | 0.5635 | 56.35% |
| OATP1B1 inhibitior | + | 0.8651 | 86.51% |
| OATP1B3 inhibitior | + | 0.9101 | 91.01% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8707 | 87.07% |
| P-glycoprotein inhibitior | + | 0.6784 | 67.84% |
| P-glycoprotein substrate | - | 0.5565 | 55.65% |
| CYP3A4 substrate | + | 0.6492 | 64.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8975 | 89.75% |
| CYP3A4 inhibition | + | 0.6521 | 65.21% |
| CYP2C9 inhibition | - | 0.7953 | 79.53% |
| CYP2C19 inhibition | - | 0.5617 | 56.17% |
| CYP2D6 inhibition | - | 0.8862 | 88.62% |
| CYP1A2 inhibition | - | 0.7492 | 74.92% |
| CYP2C8 inhibition | - | 0.6405 | 64.05% |
| CYP inhibitory promiscuity | - | 0.8602 | 86.02% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6256 | 62.56% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.8904 | 89.04% |
| Skin irritation | - | 0.5609 | 56.09% |
| Skin corrosion | - | 0.9450 | 94.50% |
| Ames mutagenesis | - | 0.6537 | 65.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5527 | 55.27% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5824 | 58.24% |
| skin sensitisation | - | 0.8773 | 87.73% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.8355 | 83.55% |
| Acute Oral Toxicity (c) | III | 0.3981 | 39.81% |
| Estrogen receptor binding | + | 0.7371 | 73.71% |
| Androgen receptor binding | + | 0.5269 | 52.69% |
| Thyroid receptor binding | - | 0.6926 | 69.26% |
| Glucocorticoid receptor binding | - | 0.5784 | 57.84% |
| Aromatase binding | + | 0.5355 | 53.55% |
| PPAR gamma | - | 0.5290 | 52.90% |
| Honey bee toxicity | - | 0.8892 | 88.92% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.6175 | 61.75% |
| Fish aquatic toxicity | + | 0.9820 | 98.20% |
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 | 97.91% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.62% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.42% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.31% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.05% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.97% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.21% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.96% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.08% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.02% | 97.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.42% | 100.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 85.08% | 83.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.32% | 92.50% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.66% | 91.81% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.51% | 99.23% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.18% | 94.80% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.90% | 94.45% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.87% | 92.88% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.85% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.81% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.52% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163103592 |
| LOTUS | LTS0190403 |
| wikiData | Q104946615 |