(7R,8S)-4,8-dihydroxy-3,8-dimethyl-7-[(Z,4S)-4-methylhex-2-en-2-yl]-5,7-dihydropyrano[4,3-b]pyran-2-one
| Internal ID | e332efea-7070-4735-b244-e09515d5f8e5 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | (7R,8S)-4,8-dihydroxy-3,8-dimethyl-7-[(Z,4S)-4-methylhex-2-en-2-yl]-5,7-dihydropyrano[4,3-b]pyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H24O5/c1-6-9(2)7-10(3)14-17(5,20)15-12(8-21-14)13(18)11(4)16(19)22-15/h7,9,14,18,20H,6,8H2,1-5H3/b10-7-/t9-,14+,17-/m0/s1 |
| InChI Key | MBDAHWFPBNSYRC-GTNXAKCBSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C17H24O5 |
| Molecular Weight | 308.40 g/mol |
| Exact Mass | 308.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.75 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (7R,8S)-4,8-dihydroxy-3,8-dimethyl-7-[(Z,4S)-4-methylhex-2-en-2-yl]-5,7-dihydropyrano[4,3-b]pyran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/5607fd70-8650-11ee-bcb9-2f4f773ed59f.jpg "2D Structure of (7R,8S)-4,8-dihydroxy-3,8-dimethyl-7-[(Z,4S)-4-methylhex-2-en-2-yl]-5,7-dihydropyrano[4,3-b]pyran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9650 | 96.50% |
| Caco-2 | + | 0.6735 | 67.35% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7192 | 71.92% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.8177 | 81.77% |
| OATP1B3 inhibitior | + | 0.8845 | 88.45% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.7424 | 74.24% |
| P-glycoprotein inhibitior | - | 0.7080 | 70.80% |
| P-glycoprotein substrate | - | 0.6551 | 65.51% |
| CYP3A4 substrate | + | 0.5947 | 59.47% |
| CYP2C9 substrate | + | 0.6755 | 67.55% |
| CYP2D6 substrate | - | 0.8676 | 86.76% |
| CYP3A4 inhibition | - | 0.8741 | 87.41% |
| CYP2C9 inhibition | + | 0.7132 | 71.32% |
| CYP2C19 inhibition | + | 0.6439 | 64.39% |
| CYP2D6 inhibition | - | 0.8877 | 88.77% |
| CYP1A2 inhibition | + | 0.6344 | 63.44% |
| CYP2C8 inhibition | - | 0.7277 | 72.77% |
| CYP inhibitory promiscuity | + | 0.6272 | 62.72% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5826 | 58.26% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.7833 | 78.33% |
| Skin irritation | - | 0.6947 | 69.47% |
| Skin corrosion | - | 0.9403 | 94.03% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4948 | 49.48% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.7409 | 74.09% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7642 | 76.42% |
| Acute Oral Toxicity (c) | III | 0.5352 | 53.52% |
| Estrogen receptor binding | + | 0.6284 | 62.84% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.5987 | 59.87% |
| Glucocorticoid receptor binding | + | 0.6997 | 69.97% |
| Aromatase binding | + | 0.6141 | 61.41% |
| PPAR gamma | + | 0.7828 | 78.28% |
| Honey bee toxicity | - | 0.8324 | 83.24% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9883 | 98.83% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.83% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.02% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.41% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.17% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.26% | 97.25% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 88.83% | 85.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.59% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.19% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.96% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.59% | 89.34% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.04% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.67% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.49% | 96.43% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.23% | 90.08% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.76% | 80.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.29% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.87% | 90.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.40% | 100.00% |
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 | 101630977 |
| LOTUS | LTS0168716 |
| wikiData | Q105160670 |