[(9S,10S)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (E)-but-2-enoate
| Internal ID | 2909c4c4-1a98-494f-89fb-729cbea9a54b |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Pyranocoumarins > Angular pyranocoumarins |
| IUPAC Name | [(9S,10S)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (E)-but-2-enoate |
| SMILES (Canonical) | CC=CC(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C |
| SMILES (Isomeric) | C/C=C/C(=O)O[C@H]1[C@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C |
| InChI | InChI=1S/C20H20O7/c1-5-6-14(22)26-19-18(24-11(2)21)16-13(27-20(19,3)4)9-7-12-8-10-15(23)25-17(12)16/h5-10,18-19H,1-4H3/b6-5+/t18-,19-/m0/s1 |
| InChI Key | MHLKYRDXNNGAMX-WLMAVBAVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H20O7 |
| Molecular Weight | 372.40 g/mol |
| Exact Mass | 372.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 88.10 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.06 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(9S,10S)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (E)-but-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/07/9s10s-10-acetyloxy-88-dimethyl-2-oxo-910-dihydropyrano23-fchromen-9-yl-e-but-2-enoate.jpg "2D Structure of [(9S,10S)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (E)-but-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9811 | 98.11% |
| Caco-2 | + | 0.6822 | 68.22% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6801 | 68.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9260 | 92.60% |
| OATP1B3 inhibitior | + | 0.9694 | 96.94% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8968 | 89.68% |
| P-glycoprotein inhibitior | + | 0.8548 | 85.48% |
| P-glycoprotein substrate | - | 0.7811 | 78.11% |
| CYP3A4 substrate | + | 0.5937 | 59.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8836 | 88.36% |
| CYP3A4 inhibition | + | 0.5450 | 54.50% |
| CYP2C9 inhibition | - | 0.8709 | 87.09% |
| CYP2C19 inhibition | - | 0.6482 | 64.82% |
| CYP2D6 inhibition | - | 0.9131 | 91.31% |
| CYP1A2 inhibition | - | 0.5602 | 56.02% |
| CYP2C8 inhibition | + | 0.5673 | 56.73% |
| CYP inhibitory promiscuity | - | 0.5520 | 55.20% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Danger | 0.4713 | 47.13% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.8608 | 86.08% |
| Skin irritation | - | 0.7798 | 77.98% |
| Skin corrosion | - | 0.9558 | 95.58% |
| Ames mutagenesis | + | 0.6026 | 60.26% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8224 | 82.24% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.6322 | 63.22% |
| skin sensitisation | - | 0.7672 | 76.72% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5711 | 57.11% |
| Acute Oral Toxicity (c) | III | 0.6998 | 69.98% |
| Estrogen receptor binding | + | 0.6944 | 69.44% |
| Androgen receptor binding | + | 0.6768 | 67.68% |
| Thyroid receptor binding | - | 0.6001 | 60.01% |
| Glucocorticoid receptor binding | + | 0.6282 | 62.82% |
| Aromatase binding | - | 0.6345 | 63.45% |
| PPAR gamma | + | 0.6012 | 60.12% |
| Honey bee toxicity | - | 0.7484 | 74.84% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9932 | 99.32% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.87% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.31% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.83% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.60% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.91% | 95.56% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 86.46% | 81.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.00% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.49% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.47% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.90% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.43% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.60% | 91.19% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.63% | 85.30% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.09% | 89.00% |
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