[(1aS,7R,8aS)-3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxo-1aH-oxireno[2,3-j]isochromen-7-yl] (3R,5S)-3,5-dihydroxyhexanoate
| Internal ID | 97f488ac-a5e5-4870-b7b7-148b68271d72 |
| Taxonomy | Organoheterocyclic compounds > Azaphilones |
| IUPAC Name | [(1aS,7R,8aS)-3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxo-1aH-oxireno[2,3-j]isochromen-7-yl] (3R,5S)-3,5-dihydroxyhexanoate |
| SMILES (Canonical) | CC=CC=CC=CC1=CC2=CC(=O)C(C(=O)C23C(O1)O3)(C)OC(=O)CC(CC(C)O)O |
| SMILES (Isomeric) | C/C=C/C=C/C=C/C1=CC2=CC(=O)[C@@](C(=O)[C@@]23[C@@H](O1)O3)(C)OC(=O)C[C@@H](C[C@H](C)O)O |
| InChI | InChI=1S/C23H26O8/c1-4-5-6-7-8-9-17-11-15-12-18(26)22(3,20(28)23(15)21(29-17)31-23)30-19(27)13-16(25)10-14(2)24/h4-9,11-12,14,16,21,24-25H,10,13H2,1-3H3/b5-4+,7-6+,9-8+/t14-,16+,21-,22+,23+/m0/s1 |
| InChI Key | GWWPRBVUUXKASM-MTUJALQCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H26O8 |
| Molecular Weight | 430.40 g/mol |
| Exact Mass | 430.16276778 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.59 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [(1aS,7R,8aS)-3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxo-1aH-oxireno[2,3-j]isochromen-7-yl] (3R,5S)-3,5-dihydroxyhexanoate](https://plantaedb.com/storage/docs/compounds/2023/11/83fc5900-85bd-11ee-a0db-69104b8ffc58.jpg "2D Structure of [(1aS,7R,8aS)-3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxo-1aH-oxireno[2,3-j]isochromen-7-yl] (3R,5S)-3,5-dihydroxyhexanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8567 | 85.67% |
| Caco-2 | - | 0.7288 | 72.88% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5537 | 55.37% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8070 | 80.70% |
| OATP1B3 inhibitior | + | 0.9423 | 94.23% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8284 | 82.84% |
| P-glycoprotein inhibitior | + | 0.6449 | 64.49% |
| P-glycoprotein substrate | - | 0.5106 | 51.06% |
| CYP3A4 substrate | + | 0.6677 | 66.77% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8866 | 88.66% |
| CYP3A4 inhibition | - | 0.6737 | 67.37% |
| CYP2C9 inhibition | - | 0.8833 | 88.33% |
| CYP2C19 inhibition | - | 0.9116 | 91.16% |
| CYP2D6 inhibition | - | 0.9260 | 92.60% |
| CYP1A2 inhibition | - | 0.9182 | 91.82% |
| CYP2C8 inhibition | - | 0.6825 | 68.25% |
| CYP inhibitory promiscuity | - | 0.8532 | 85.32% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Danger | 0.4636 | 46.36% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.9651 | 96.51% |
| Skin irritation | - | 0.5944 | 59.44% |
| Skin corrosion | - | 0.9193 | 91.93% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7963 | 79.63% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.6552 | 65.52% |
| skin sensitisation | - | 0.7804 | 78.04% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7574 | 75.74% |
| Acute Oral Toxicity (c) | III | 0.3851 | 38.51% |
| Estrogen receptor binding | + | 0.6842 | 68.42% |
| Androgen receptor binding | + | 0.7228 | 72.28% |
| Thyroid receptor binding | + | 0.5438 | 54.38% |
| Glucocorticoid receptor binding | + | 0.7436 | 74.36% |
| Aromatase binding | - | 0.5604 | 56.04% |
| PPAR gamma | + | 0.6069 | 60.69% |
| Honey bee toxicity | - | 0.7934 | 79.34% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.8713 | 87.13% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.50% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.84% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.59% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.16% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.82% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.69% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.03% | 86.33% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 85.89% | 91.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.02% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.97% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.86% | 97.25% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.80% | 91.49% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.76% | 96.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.56% | 95.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163033622 |
| LOTUS | LTS0082733 |
| wikiData | Q105022836 |