[(2R,8R,13R,14S,17R,18S)-8,13,14,17,18-pentahydroxy-1-[(5S)-5-hydroxy-5-methyl-2-oxofuran-3-yl]triacontan-2-yl] acetate
| Internal ID | c3ea4e69-fd0a-4f39-9aac-023c9a73b9c8 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
| IUPAC Name | [(2R,8R,13R,14S,17R,18S)-8,13,14,17,18-pentahydroxy-1-[(5S)-5-hydroxy-5-methyl-2-oxofuran-3-yl]triacontan-2-yl] acetate |
| SMILES (Canonical) | CCCCCCCCCCCCC(C(CCC(C(CCCCC(CCCCCC(CC1=CC(OC1=O)(C)O)OC(=O)C)O)O)O)O)O |
| SMILES (Isomeric) | CCCCCCCCCCCC[C@@H]([C@@H](CC[C@@H]([C@@H](CCCC[C@@H](CCCCC[C@H](CC1=C[C@@](OC1=O)(C)O)OC(=O)C)O)O)O)O)O |
| InChI | InChI=1S/C37H68O10/c1-4-5-6-7-8-9-10-11-12-16-22-32(40)34(42)24-25-35(43)33(41)23-18-17-20-30(39)19-14-13-15-21-31(46-28(2)38)26-29-27-37(3,45)47-36(29)44/h27,30-35,39-43,45H,4-26H2,1-3H3/t30-,31-,32+,33-,34-,35+,37+/m1/s1 |
| InChI Key | RYVPSJUBBPSMMM-QIOFZRNISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H68O10 |
| Molecular Weight | 672.90 g/mol |
| Exact Mass | 672.48124836 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 5.91 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 30 |
| There are no found synonyms. |
![2D Structure of [(2R,8R,13R,14S,17R,18S)-8,13,14,17,18-pentahydroxy-1-[(5S)-5-hydroxy-5-methyl-2-oxofuran-3-yl]triacontan-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/9a646f60-8573-11ee-a51a-11673ea7cdea.jpg "2D Structure of [(2R,8R,13R,14S,17R,18S)-8,13,14,17,18-pentahydroxy-1-[(5S)-5-hydroxy-5-methyl-2-oxofuran-3-yl]triacontan-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9015 | 90.15% |
| Caco-2 | - | 0.8420 | 84.20% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7480 | 74.80% |
| OATP2B1 inhibitior | - | 0.5676 | 56.76% |
| OATP1B1 inhibitior | + | 0.8826 | 88.26% |
| OATP1B3 inhibitior | + | 0.9225 | 92.25% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9059 | 90.59% |
| P-glycoprotein inhibitior | + | 0.6673 | 66.73% |
| P-glycoprotein substrate | - | 0.6546 | 65.46% |
| CYP3A4 substrate | + | 0.6344 | 63.44% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8782 | 87.82% |
| CYP3A4 inhibition | + | 0.7173 | 71.73% |
| CYP2C9 inhibition | - | 0.6717 | 67.17% |
| CYP2C19 inhibition | + | 0.6361 | 63.61% |
| CYP2D6 inhibition | - | 0.9140 | 91.40% |
| CYP1A2 inhibition | - | 0.6137 | 61.37% |
| CYP2C8 inhibition | - | 0.7288 | 72.88% |
| CYP inhibitory promiscuity | - | 0.9241 | 92.41% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6575 | 65.75% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.9019 | 90.19% |
| Skin irritation | + | 0.5158 | 51.58% |
| Skin corrosion | - | 0.9322 | 93.22% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4678 | 46.78% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5466 | 54.66% |
| skin sensitisation | - | 0.8806 | 88.06% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.7603 | 76.03% |
| Acute Oral Toxicity (c) | II | 0.3513 | 35.13% |
| Estrogen receptor binding | + | 0.6918 | 69.18% |
| Androgen receptor binding | + | 0.5406 | 54.06% |
| Thyroid receptor binding | - | 0.6384 | 63.84% |
| Glucocorticoid receptor binding | - | 0.4889 | 48.89% |
| Aromatase binding | + | 0.5543 | 55.43% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9104 | 91.04% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6913 | 69.13% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.00% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.49% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.49% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.96% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.81% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.66% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.53% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.16% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.32% | 86.33% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.59% | 92.86% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.87% | 97.25% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.78% | 97.29% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.55% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.84% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.52% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162918450 |
| LOTUS | LTS0149418 |
| wikiData | Q105248164 |