5-Hydroxy-3-[13-hydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-9-oxotridecyl]-5-methylfuran-2-one
| Internal ID | bbfb13e7-0fc0-4a4d-baa7-039dbf170566 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
| IUPAC Name | 5-hydroxy-3-[13-hydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-9-oxotridecyl]-5-methylfuran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-15-18-23-30(37)32-25-26-33(41-32)31(38)24-19-22-29(36)21-17-14-12-11-13-16-20-28-27-35(2,40)42-34(28)39/h27,30-33,37-38,40H,3-26H2,1-2H3 |
| InChI Key | VDHXFGANCMGBFE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H62O7 |
| Molecular Weight | 594.90 g/mol |
| Exact Mass | 594.44955431 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 8.90 |
| Atomic LogP (AlogP) | 7.62 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 26 |
| There are no found synonyms. |
![2D Structure of 5-Hydroxy-3-[13-hydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-9-oxotridecyl]-5-methylfuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/5-hydroxy-3-13-hydroxy-13-5-1-hydroxytridecyloxolan-2-yl-9-oxotridecyl-5-methylfuran-2-one.jpg "2D Structure of 5-Hydroxy-3-[13-hydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-9-oxotridecyl]-5-methylfuran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9232 | 92.32% |
| Caco-2 | - | 0.8105 | 81.05% |
| Blood Brain Barrier | + | 0.6355 | 63.55% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7411 | 74.11% |
| OATP2B1 inhibitior | - | 0.5659 | 56.59% |
| OATP1B1 inhibitior | + | 0.8768 | 87.68% |
| OATP1B3 inhibitior | + | 0.9253 | 92.53% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7070 | 70.70% |
| BSEP inhibitior | + | 0.8370 | 83.70% |
| P-glycoprotein inhibitior | + | 0.6367 | 63.67% |
| P-glycoprotein substrate | - | 0.5496 | 54.96% |
| CYP3A4 substrate | + | 0.6440 | 64.40% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8739 | 87.39% |
| CYP3A4 inhibition | + | 0.5117 | 51.17% |
| CYP2C9 inhibition | - | 0.8615 | 86.15% |
| CYP2C19 inhibition | - | 0.7173 | 71.73% |
| CYP2D6 inhibition | - | 0.9221 | 92.21% |
| CYP1A2 inhibition | - | 0.8193 | 81.93% |
| CYP2C8 inhibition | - | 0.7004 | 70.04% |
| CYP inhibitory promiscuity | - | 0.9456 | 94.56% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5455 | 54.55% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.8842 | 88.42% |
| Skin irritation | + | 0.5397 | 53.97% |
| Skin corrosion | - | 0.9078 | 90.78% |
| Ames mutagenesis | - | 0.6937 | 69.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8733 | 87.33% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.6816 | 68.16% |
| Acute Oral Toxicity (c) | II | 0.3767 | 37.67% |
| Estrogen receptor binding | + | 0.6827 | 68.27% |
| Androgen receptor binding | - | 0.5226 | 52.26% |
| Thyroid receptor binding | - | 0.6507 | 65.07% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.5201 | 52.01% |
| PPAR gamma | - | 0.6170 | 61.70% |
| Honey bee toxicity | - | 0.9362 | 93.62% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6475 | 64.75% |
| Fish aquatic toxicity | + | 0.9783 | 97.83% |
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 | 98.74% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.57% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.90% | 97.25% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.36% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.04% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.26% | 95.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.98% | 99.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.63% | 82.69% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 90.53% | 85.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.38% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.78% | 93.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.66% | 92.86% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.03% | 97.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.97% | 98.03% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.84% | 100.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 86.84% | 94.66% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.09% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.86% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.42% | 92.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.19% | 100.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 85.15% | 95.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.84% | 92.88% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.73% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.94% | 94.73% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.80% | 98.33% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.04% | 93.31% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 80.30% | 97.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.24% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.02% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85130659 |
| LOTUS | LTS0162017 |
| wikiData | Q105284178 |