4-[9-[5-[1,4-dihydroxy-4-[5-(1-hydroxyundecyl)oxolan-2-yl]butyl]oxolan-2-yl]-2,3-dihydroxynonyl]-2-methyl-2H-furan-5-one
| Internal ID | c6b65c5c-4b59-400f-9c4e-9445536ce74e |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
| IUPAC Name | 4-[9-[5-[1,4-dihydroxy-4-[5-(1-hydroxyundecyl)oxolan-2-yl]butyl]oxolan-2-yl]-2,3-dihydroxynonyl]-2-methyl-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H66O9/c1-3-4-5-6-7-8-9-14-17-30(39)35-22-23-36(46-35)32(41)20-19-31(40)34-21-18-28(45-34)15-12-10-11-13-16-29(38)33(42)25-27-24-26(2)44-37(27)43/h24,26,28-36,38-42H,3-23,25H2,1-2H3 |
| InChI Key | IKTMVBMOXOXCNK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H66O9 |
| Molecular Weight | 654.90 g/mol |
| Exact Mass | 654.47068368 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 5.80 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 25 |
| There are no found synonyms. |
![2D Structure of 4-[9-[5-[1,4-dihydroxy-4-[5-(1-hydroxyundecyl)oxolan-2-yl]butyl]oxolan-2-yl]-2,3-dihydroxynonyl]-2-methyl-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/96c64800-876b-11ee-891a-97cfcd7c49d2.jpg "2D Structure of 4-[9-[5-[1,4-dihydroxy-4-[5-(1-hydroxyundecyl)oxolan-2-yl]butyl]oxolan-2-yl]-2,3-dihydroxynonyl]-2-methyl-2H-furan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9439 | 94.39% |
| Caco-2 | - | 0.8524 | 85.24% |
| Blood Brain Barrier | + | 0.5605 | 56.05% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7441 | 74.41% |
| OATP2B1 inhibitior | - | 0.5675 | 56.75% |
| OATP1B1 inhibitior | + | 0.8859 | 88.59% |
| OATP1B3 inhibitior | + | 0.9382 | 93.82% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.5614 | 56.14% |
| P-glycoprotein inhibitior | + | 0.6289 | 62.89% |
| P-glycoprotein substrate | - | 0.5300 | 53.00% |
| CYP3A4 substrate | + | 0.6330 | 63.30% |
| CYP2C9 substrate | - | 0.6039 | 60.39% |
| CYP2D6 substrate | - | 0.8695 | 86.95% |
| CYP3A4 inhibition | - | 0.6259 | 62.59% |
| CYP2C9 inhibition | - | 0.8552 | 85.52% |
| CYP2C19 inhibition | - | 0.6226 | 62.26% |
| CYP2D6 inhibition | - | 0.8935 | 89.35% |
| CYP1A2 inhibition | - | 0.7599 | 75.99% |
| CYP2C8 inhibition | - | 0.7038 | 70.38% |
| CYP inhibitory promiscuity | - | 0.9099 | 90.99% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6215 | 62.15% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.8872 | 88.72% |
| Skin irritation | - | 0.5565 | 55.65% |
| Skin corrosion | - | 0.9247 | 92.47% |
| Ames mutagenesis | - | 0.7020 | 70.20% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3971 | 39.71% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5926 | 59.26% |
| skin sensitisation | - | 0.8075 | 80.75% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.7656 | 76.56% |
| Acute Oral Toxicity (c) | III | 0.4523 | 45.23% |
| Estrogen receptor binding | + | 0.7675 | 76.75% |
| Androgen receptor binding | + | 0.5640 | 56.40% |
| Thyroid receptor binding | - | 0.6427 | 64.27% |
| Glucocorticoid receptor binding | - | 0.5685 | 56.85% |
| Aromatase binding | + | 0.5852 | 58.52% |
| PPAR gamma | - | 0.5252 | 52.52% |
| Honey bee toxicity | - | 0.9180 | 91.80% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5854 | 58.54% |
| Fish aquatic toxicity | + | 0.9751 | 97.51% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.23% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.76% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.84% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.64% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.85% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.82% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.19% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.82% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.56% | 93.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.75% | 92.88% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.48% | 89.63% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.11% | 97.29% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.99% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.94% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.44% | 92.86% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.58% | 90.71% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.65% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.13% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.35% | 100.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.01% | 92.08% |
| CHEMBL4072 | P07858 | Cathepsin B | 80.94% | 93.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162876670 |
| LOTUS | LTS0140075 |
| wikiData | Q105114922 |