(2S,3S,7S)-3-hydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,6,7-tetrahydropyrano[2,3-b]pyran-4,5-dione
| Internal ID | db62c9f6-2ec7-4946-9b07-e67c0ba3a6fc |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | (2S,3S,7S)-3-hydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,6,7-tetrahydropyrano[2,3-b]pyran-4,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H14O5/c1-3-4-8-10(14)11(15)9-7(13)5-6(2)16-12(9)17-8/h3-4,6,8,10,14H,5H2,1-2H3/b4-3+/t6-,8-,10-/m0/s1 |
| InChI Key | ZHJAUCLFHVHSFH-RPJJZBAWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H14O5 |
| Molecular Weight | 238.24 g/mol |
| Exact Mass | 238.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.48 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (2S,3S,7S)-3-hydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,6,7-tetrahydropyrano[2,3-b]pyran-4,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/2s3s7s-3-hydroxy-7-methyl-2-e-prop-1-enyl-2367-tetrahydropyrano23-bpyran-45-dione.jpg "2D Structure of (2S,3S,7S)-3-hydroxy-7-methyl-2-[(E)-prop-1-enyl]-2,3,6,7-tetrahydropyrano[2,3-b]pyran-4,5-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9722 | 97.22% |
| Caco-2 | - | 0.7451 | 74.51% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7042 | 70.42% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8925 | 89.25% |
| OATP1B3 inhibitior | + | 0.9536 | 95.36% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8927 | 89.27% |
| P-glycoprotein inhibitior | - | 0.9273 | 92.73% |
| P-glycoprotein substrate | - | 0.8766 | 87.66% |
| CYP3A4 substrate | - | 0.5495 | 54.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8197 | 81.97% |
| CYP3A4 inhibition | - | 0.5629 | 56.29% |
| CYP2C9 inhibition | - | 0.8756 | 87.56% |
| CYP2C19 inhibition | - | 0.9107 | 91.07% |
| CYP2D6 inhibition | - | 0.9104 | 91.04% |
| CYP1A2 inhibition | - | 0.9067 | 90.67% |
| CYP2C8 inhibition | - | 0.9520 | 95.20% |
| CYP inhibitory promiscuity | - | 0.9222 | 92.22% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Danger | 0.4900 | 49.00% |
| Eye corrosion | - | 0.9729 | 97.29% |
| Eye irritation | - | 0.9153 | 91.53% |
| Skin irritation | - | 0.5329 | 53.29% |
| Skin corrosion | - | 0.9142 | 91.42% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7563 | 75.63% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | - | 0.7722 | 77.22% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5864 | 58.64% |
| Acute Oral Toxicity (c) | III | 0.3830 | 38.30% |
| Estrogen receptor binding | - | 0.6342 | 63.42% |
| Androgen receptor binding | - | 0.4938 | 49.38% |
| Thyroid receptor binding | - | 0.7448 | 74.48% |
| Glucocorticoid receptor binding | - | 0.6464 | 64.64% |
| Aromatase binding | - | 0.8671 | 86.71% |
| PPAR gamma | - | 0.6549 | 65.49% |
| Honey bee toxicity | - | 0.8354 | 83.54% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8954 | 89.54% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.03% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.29% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.92% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.26% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.80% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.24% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.30% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 125041139 |
| LOTUS | LTS0177845 |
| wikiData | Q105375778 |