[(2S,3R,4S,5S,6R,7R,8S)-7-acetyloxy-5,6-dihydroxy-2,4,6,8-tetramethyl-9-oxooxonan-3-yl] (4R)-4-hydroxyoct-2-enoate
| Internal ID | 337943d7-e042-4731-9936-a7e1fdadd5f5 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(2S,3R,4S,5S,6R,7R,8S)-7-acetyloxy-5,6-dihydroxy-2,4,6,8-tetramethyl-9-oxooxonan-3-yl] (4R)-4-hydroxyoct-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H36O9/c1-7-8-9-16(24)10-11-17(25)31-18-12(2)19(26)22(6,28)20(30-15(5)23)13(3)21(27)29-14(18)4/h10-14,16,18-20,24,26,28H,7-9H2,1-6H3/t12-,13+,14+,16-,18-,19+,20-,22-/m1/s1 |
| InChI Key | GCTUDEYVOWVAEW-DOXGUFTPSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C22H36O9 |
| Molecular Weight | 444.50 g/mol |
| Exact Mass | 444.23593272 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.27 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5S,6R,7R,8S)-7-acetyloxy-5,6-dihydroxy-2,4,6,8-tetramethyl-9-oxooxonan-3-yl] (4R)-4-hydroxyoct-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/7ef6e6a0-84f5-11ee-9eb6-35f064727115.jpg "2D Structure of [(2S,3R,4S,5S,6R,7R,8S)-7-acetyloxy-5,6-dihydroxy-2,4,6,8-tetramethyl-9-oxooxonan-3-yl] (4R)-4-hydroxyoct-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9214 | 92.14% |
| Caco-2 | - | 0.7908 | 79.08% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.8857 | 88.57% |
| Subcellular localzation | Mitochondria | 0.6694 | 66.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8267 | 82.67% |
| OATP1B3 inhibitior | + | 0.9116 | 91.16% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8830 | 88.30% |
| P-glycoprotein inhibitior | + | 0.5831 | 58.31% |
| P-glycoprotein substrate | + | 0.5134 | 51.34% |
| CYP3A4 substrate | + | 0.6499 | 64.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9078 | 90.78% |
| CYP3A4 inhibition | + | 0.6052 | 60.52% |
| CYP2C9 inhibition | - | 0.8798 | 87.98% |
| CYP2C19 inhibition | - | 0.7904 | 79.04% |
| CYP2D6 inhibition | - | 0.9445 | 94.45% |
| CYP1A2 inhibition | - | 0.7891 | 78.91% |
| CYP2C8 inhibition | - | 0.6988 | 69.88% |
| CYP inhibitory promiscuity | - | 0.9651 | 96.51% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9043 | 90.43% |
| Carcinogenicity (trinary) | Non-required | 0.6578 | 65.78% |
| Eye corrosion | - | 0.9787 | 97.87% |
| Eye irritation | - | 0.9451 | 94.51% |
| Skin irritation | - | 0.5811 | 58.11% |
| Skin corrosion | - | 0.8376 | 83.76% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5234 | 52.34% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8069 | 80.69% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.6873 | 68.73% |
| Acute Oral Toxicity (c) | III | 0.4944 | 49.44% |
| Estrogen receptor binding | + | 0.6642 | 66.42% |
| Androgen receptor binding | - | 0.5383 | 53.83% |
| Thyroid receptor binding | - | 0.5451 | 54.51% |
| Glucocorticoid receptor binding | + | 0.7373 | 73.73% |
| Aromatase binding | + | 0.5715 | 57.15% |
| PPAR gamma | + | 0.5271 | 52.71% |
| Honey bee toxicity | - | 0.8124 | 81.24% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8715 | 87.15% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.08% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.62% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.41% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.72% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.40% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.22% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.09% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.82% | 85.14% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.12% | 98.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.05% | 91.19% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.06% | 97.79% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.28% | 89.34% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.63% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.39% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.37% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.46% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.17% | 100.00% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 83.13% | 80.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 82.34% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.83% | 94.73% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 81.16% | 97.63% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.97% | 82.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.61% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.46% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162890268 |
| LOTUS | LTS0180971 |
| wikiData | Q105006468 |