Heterocornol L
| Internal ID | beaf5901-df62-43bf-a221-2703499d174b |
| Taxonomy | Organoheterocyclic compounds > Isocoumarans |
| IUPAC Name | [(E)-4-[(3S)-7-hydroxy-3-(2-hydroxy-3-oxobutyl)-1,3-dihydro-2-benzofuran-4-yl]-2-methylbut-2-enyl] acetate |
| SMILES (Canonical) | CC(=CCC1=C2C(OCC2=C(C=C1)O)CC(C(=O)C)O)COC(=O)C |
| SMILES (Isomeric) | C/C(=C\CC1=C2[C@@H](OCC2=C(C=C1)O)CC(C(=O)C)O)/COC(=O)C |
| InChI | InChI=1S/C19H24O6/c1-11(9-24-13(3)21)4-5-14-6-7-16(22)15-10-25-18(19(14)15)8-17(23)12(2)20/h4,6-7,17-18,22-23H,5,8-10H2,1-3H3/b11-4+/t17?,18-/m0/s1 |
| InChI Key | ASYOOCLMBQIAEO-UDVKZRMKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H24O6 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.36 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| ((E)-4-((3S)-7-hydroxy-3-(2-hydroxy-3-oxobutyl)-1,3-dihydro-2-benzofuran-4-yl)-2-methylbut-2-enyl) acetate |
| (2E)-4-((3S)-7-Hydroxy-3-(2-hydroxy-3-oxobutyl)-1,3-dihydro-2-benzofuran-4-yl)-2-methylbut-2-en-1-yl acetic acid |
| (2E)-4-[(3S)-7-Hydroxy-3-(2-hydroxy-3-oxobutyl)-1,3-dihydro-2-benzofuran-4-yl]-2-methylbut-2-en-1-yl acetic acid |
| [(E)-4-[(3S)-7-hydroxy-3-(2-hydroxy-3-oxobutyl)-1,3-dihydro-2-benzofuran-4-yl]-2-methylbut-2-enyl] acetate |
| RefChem:145854 |
| CHEBI:214984 |
| [(E)-4-[(3S)-7-hydroxy-3-(2-hydroxy-3-oxobutyl)-1,3-dihydro-2-benzouran-4-yl]-2-methylbut-2-enyl] acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9944 | 99.44% |
| Caco-2 | + | 0.5603 | 56.03% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.7638 | 76.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9323 | 93.23% |
| OATP1B3 inhibitior | + | 0.9385 | 93.85% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5195 | 51.95% |
| P-glycoprotein inhibitior | - | 0.7014 | 70.14% |
| P-glycoprotein substrate | - | 0.7205 | 72.05% |
| CYP3A4 substrate | + | 0.5632 | 56.32% |
| CYP2C9 substrate | - | 0.8063 | 80.63% |
| CYP2D6 substrate | - | 0.7911 | 79.11% |
| CYP3A4 inhibition | - | 0.5484 | 54.84% |
| CYP2C9 inhibition | - | 0.7429 | 74.29% |
| CYP2C19 inhibition | - | 0.6208 | 62.08% |
| CYP2D6 inhibition | - | 0.8785 | 87.85% |
| CYP1A2 inhibition | + | 0.6638 | 66.38% |
| CYP2C8 inhibition | - | 0.6158 | 61.58% |
| CYP inhibitory promiscuity | - | 0.7860 | 78.60% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6163 | 61.63% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9259 | 92.59% |
| Skin irritation | - | 0.8212 | 82.12% |
| Skin corrosion | - | 0.9619 | 96.19% |
| Ames mutagenesis | + | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4791 | 47.91% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.5322 | 53.22% |
| skin sensitisation | - | 0.7314 | 73.14% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7526 | 75.26% |
| Acute Oral Toxicity (c) | III | 0.4473 | 44.73% |
| Estrogen receptor binding | + | 0.7424 | 74.24% |
| Androgen receptor binding | + | 0.5840 | 58.40% |
| Thyroid receptor binding | + | 0.5634 | 56.34% |
| Glucocorticoid receptor binding | + | 0.7759 | 77.59% |
| Aromatase binding | - | 0.5650 | 56.50% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.7685 | 76.85% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9946 | 99.46% |
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 | 99.29% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.90% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.68% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.45% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.63% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.00% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.11% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.40% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.17% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.93% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.70% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.28% | 91.19% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.10% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.06% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.06% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139590843 |
| LOTUS | LTS0080423 |
| wikiData | Q104918194 |