[(2S,3R,4R,4aS,7R,8S,8aS)-8-acetyloxy-2,4,7,8a-tetramethyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-3-yl] (4S)-4-hydroxyoctanoate
| Internal ID | 4701125a-a47d-4f11-aaa0-640b932a4422 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(2S,3R,4R,4aS,7R,8S,8aS)-8-acetyloxy-2,4,7,8a-tetramethyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-3-yl] (4S)-4-hydroxyoctanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H36O8/c1-7-8-9-16(24)10-11-17(25)28-18-12(2)19-22(6,30-14(18)4)20(27-15(5)23)13(3)21(26)29-19/h12-14,16,18-20,24H,7-11H2,1-6H3/t12-,13-,14+,16+,18-,19+,20+,22+/m1/s1 |
| InChI Key | IYTJBDCGCIESLE-SPVCLDLCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H36O8 |
| Molecular Weight | 428.50 g/mol |
| Exact Mass | 428.24101810 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.54 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4R,4aS,7R,8S,8aS)-8-acetyloxy-2,4,7,8a-tetramethyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-3-yl] (4S)-4-hydroxyoctanoate](https://plantaedb.com/storage/docs/compounds/2023/11/d0b55f40-85af-11ee-9b95-81b7fb6b3950.jpg "2D Structure of [(2S,3R,4R,4aS,7R,8S,8aS)-8-acetyloxy-2,4,7,8a-tetramethyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-3-yl] (4S)-4-hydroxyoctanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9504 | 95.04% |
| Caco-2 | - | 0.6675 | 66.75% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7416 | 74.16% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8441 | 84.41% |
| OATP1B3 inhibitior | - | 0.2157 | 21.57% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8200 | 82.00% |
| P-glycoprotein inhibitior | - | 0.4301 | 43.01% |
| P-glycoprotein substrate | + | 0.5984 | 59.84% |
| CYP3A4 substrate | + | 0.6266 | 62.66% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8525 | 85.25% |
| CYP3A4 inhibition | - | 0.6413 | 64.13% |
| CYP2C9 inhibition | - | 0.9475 | 94.75% |
| CYP2C19 inhibition | - | 0.9042 | 90.42% |
| CYP2D6 inhibition | - | 0.9674 | 96.74% |
| CYP1A2 inhibition | - | 0.9040 | 90.40% |
| CYP2C8 inhibition | - | 0.7710 | 77.10% |
| CYP inhibitory promiscuity | - | 0.9761 | 97.61% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7036 | 70.36% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9198 | 91.98% |
| Skin irritation | - | 0.5787 | 57.87% |
| Skin corrosion | - | 0.8992 | 89.92% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5152 | 51.52% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.9068 | 90.68% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.6730 | 67.30% |
| Acute Oral Toxicity (c) | III | 0.4659 | 46.59% |
| Estrogen receptor binding | + | 0.7529 | 75.29% |
| Androgen receptor binding | + | 0.5885 | 58.85% |
| Thyroid receptor binding | - | 0.5473 | 54.73% |
| Glucocorticoid receptor binding | + | 0.7484 | 74.84% |
| Aromatase binding | + | 0.5604 | 56.04% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8148 | 81.48% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9449 | 94.49% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.30% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.19% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.11% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.66% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.92% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.60% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.64% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.84% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.73% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.13% | 96.47% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.73% | 85.14% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 87.21% | 97.63% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.54% | 92.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.07% | 89.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.78% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.28% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.14% | 96.90% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.77% | 98.75% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.65% | 82.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.62% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.25% | 100.00% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.15% | 80.00% |
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 | 11711622 |
| LOTUS | LTS0252043 |
| wikiData | Q105122967 |