4-Methoxy-5-methyl-6-[2-methyl-3-[4-methyl-5-(2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl)penta-2,4-dien-2-yl]oxiran-2-yl]pyran-2-one
| Internal ID | e35b6d20-3962-4a2e-9436-f8e2c60abd79 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 4-methoxy-5-methyl-6-[2-methyl-3-[4-methyl-5-(2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl)penta-2,4-dien-2-yl]oxiran-2-yl]pyran-2-one |
| SMILES (Canonical) | CC1C2(C(O2)C(O1)(C)C=C(C)C=C(C)C3C(O3)(C)C4=C(C(=CC(=O)O4)OC)C)C |
| SMILES (Isomeric) | CC1C2(C(O2)C(O1)(C)C=C(C)C=C(C)C3C(O3)(C)C4=C(C(=CC(=O)O4)OC)C)C |
| InChI | InChI=1S/C23H30O6/c1-12(11-21(5)20-22(6,29-20)15(4)27-21)9-13(2)18-23(7,28-18)19-14(3)16(25-8)10-17(24)26-19/h9-11,15,18,20H,1-8H3 |
| InChI Key | OECUDTNQFAWZDD-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) | 69.80 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.80 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 4-Methoxy-5-methyl-6-[2-methyl-3-[4-methyl-5-(2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl)penta-2,4-dien-2-yl]oxiran-2-yl]pyran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/dd0a74a0-855e-11ee-9e35-d160fb53899b.jpg "2D Structure of 4-Methoxy-5-methyl-6-[2-methyl-3-[4-methyl-5-(2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl)penta-2,4-dien-2-yl]oxiran-2-yl]pyran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9883 | 98.83% |
| Caco-2 | + | 0.5135 | 51.35% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7402 | 74.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8898 | 88.98% |
| OATP1B3 inhibitior | + | 0.9393 | 93.93% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8890 | 88.90% |
| P-glycoprotein inhibitior | + | 0.7433 | 74.33% |
| P-glycoprotein substrate | - | 0.5824 | 58.24% |
| CYP3A4 substrate | + | 0.6452 | 64.52% |
| CYP2C9 substrate | - | 0.6491 | 64.91% |
| CYP2D6 substrate | - | 0.8524 | 85.24% |
| CYP3A4 inhibition | + | 0.8486 | 84.86% |
| CYP2C9 inhibition | - | 0.7265 | 72.65% |
| CYP2C19 inhibition | + | 0.8755 | 87.55% |
| CYP2D6 inhibition | - | 0.8799 | 87.99% |
| CYP1A2 inhibition | - | 0.7096 | 70.96% |
| CYP2C8 inhibition | + | 0.4489 | 44.89% |
| CYP inhibitory promiscuity | + | 0.8716 | 87.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Danger | 0.5878 | 58.78% |
| Eye corrosion | - | 0.9804 | 98.04% |
| Eye irritation | - | 0.8718 | 87.18% |
| Skin irritation | - | 0.7535 | 75.35% |
| Skin corrosion | - | 0.9583 | 95.83% |
| Ames mutagenesis | - | 0.5570 | 55.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6941 | 69.41% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.6208 | 62.08% |
| skin sensitisation | - | 0.7574 | 75.74% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7894 | 78.94% |
| Acute Oral Toxicity (c) | III | 0.4314 | 43.14% |
| Estrogen receptor binding | + | 0.8692 | 86.92% |
| Androgen receptor binding | + | 0.7169 | 71.69% |
| Thyroid receptor binding | + | 0.7028 | 70.28% |
| Glucocorticoid receptor binding | + | 0.6873 | 68.73% |
| Aromatase binding | + | 0.6235 | 62.35% |
| PPAR gamma | + | 0.8730 | 87.30% |
| Honey bee toxicity | - | 0.7786 | 77.86% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9744 | 97.44% |
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 | 97.00% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.14% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.53% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.67% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.90% | 92.94% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.76% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.36% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.76% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.69% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.83% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.29% | 86.33% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 85.78% | 95.92% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.78% | 97.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.12% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.80% | 99.23% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.63% | 97.28% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.52% | 95.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.48% | 89.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74184113 |
| LOTUS | LTS0029483 |
| wikiData | Q105190193 |