6-[8-(3,4-Dihydroxy-2,4,5-trimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraenyl]-4-methoxy-3-methylpyran-2-one
| Internal ID | a27146fd-76f7-49ab-9f52-757ffd1d6bfa |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 6-[8-(3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraenyl]-4-methoxy-3-methylpyran-2-one |
| SMILES (Canonical) | CC1C(C(C(O1)(C)C=C(C)C=CC=CC=CC2=CC(=C(C(=O)O2)C)OC)O)(C)O |
| SMILES (Isomeric) | CC1C(C(C(O1)(C)C=C(C)C=CC=CC=CC2=CC(=C(C(=O)O2)C)OC)O)(C)O |
| InChI | InChI=1S/C23H30O6/c1-15(14-22(4)21(25)23(5,26)17(3)29-22)11-9-7-8-10-12-18-13-19(27-6)16(2)20(24)28-18/h7-14,17,21,25-26H,1-6H3 |
| InChI Key | QPSHETAOAVLQIF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H30O6 |
| Molecular Weight | 402.50 g/mol |
| Exact Mass | 402.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.32 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 6-[8-(3,4-Dihydroxy-2,4,5-trimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraenyl]-4-methoxy-3-methylpyran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/20ab17d0-85db-11ee-b0e6-c7e69883d43a.jpg "2D Structure of 6-[8-(3,4-Dihydroxy-2,4,5-trimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraenyl]-4-methoxy-3-methylpyran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9111 | 91.11% |
| Caco-2 | - | 0.5338 | 53.38% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7518 | 75.18% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8772 | 87.72% |
| OATP1B3 inhibitior | + | 0.9310 | 93.10% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9531 | 95.31% |
| P-glycoprotein inhibitior | + | 0.6083 | 60.83% |
| P-glycoprotein substrate | - | 0.6076 | 60.76% |
| CYP3A4 substrate | + | 0.6654 | 66.54% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8603 | 86.03% |
| CYP3A4 inhibition | - | 0.6703 | 67.03% |
| CYP2C9 inhibition | - | 0.8333 | 83.33% |
| CYP2C19 inhibition | + | 0.6215 | 62.15% |
| CYP2D6 inhibition | - | 0.9034 | 90.34% |
| CYP1A2 inhibition | - | 0.7889 | 78.89% |
| CYP2C8 inhibition | + | 0.4584 | 45.84% |
| CYP inhibitory promiscuity | + | 0.5118 | 51.18% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9011 | 90.11% |
| Carcinogenicity (trinary) | Danger | 0.4695 | 46.95% |
| Eye corrosion | - | 0.9725 | 97.25% |
| Eye irritation | - | 0.9490 | 94.90% |
| Skin irritation | - | 0.6715 | 67.15% |
| Skin corrosion | - | 0.9385 | 93.85% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7798 | 77.98% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5089 | 50.89% |
| skin sensitisation | - | 0.7518 | 75.18% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7288 | 72.88% |
| Acute Oral Toxicity (c) | III | 0.4858 | 48.58% |
| Estrogen receptor binding | + | 0.7995 | 79.95% |
| Androgen receptor binding | + | 0.6459 | 64.59% |
| Thyroid receptor binding | + | 0.7769 | 77.69% |
| Glucocorticoid receptor binding | + | 0.7106 | 71.06% |
| Aromatase binding | + | 0.7511 | 75.11% |
| PPAR gamma | + | 0.8370 | 83.70% |
| Honey bee toxicity | - | 0.7322 | 73.22% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9236 | 92.36% |
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 | 98.07% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.51% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.22% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.03% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.50% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.39% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.39% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.29% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.10% | 92.94% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.02% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.86% | 91.07% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.00% | 96.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.37% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.95% | 97.05% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.10% | 94.75% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 81.84% | 95.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.45% | 95.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.84% | 96.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85502949 |
| LOTUS | LTS0249105 |
| wikiData | Q104196070 |