Sarcodan
| Internal ID | c50e4113-5305-4964-94fa-9c482d225551 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Phenylbenzofurans |
| IUPAC Name | [4-(1,2-diacetyloxy-4,7,8-trihydroxydibenzofuran-3-yl)phenyl] acetate |
| SMILES (Canonical) | CC(=O)OC1=CC=C(C=C1)C2=C(C3=C(C4=CC(=C(C=C4O3)O)O)C(=C2OC(=O)C)OC(=O)C)O |
| SMILES (Isomeric) | CC(=O)OC1=CC=C(C=C1)C2=C(C3=C(C4=CC(=C(C=C4O3)O)O)C(=C2OC(=O)C)OC(=O)C)O |
| InChI | InChI=1S/C24H18O10/c1-10(25)31-14-6-4-13(5-7-14)19-21(30)22-20(15-8-16(28)17(29)9-18(15)34-22)24(33-12(3)27)23(19)32-11(2)26/h4-9,28-30H,1-3H3 |
| InChI Key | LFLVOXAULWVRLK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H18O10 |
| Molecular Weight | 466.40 g/mol |
| Exact Mass | 466.08999677 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 4.15 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9620 | 96.20% |
| Caco-2 | - | 0.7447 | 74.47% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7989 | 79.89% |
| OATP2B1 inhibitior | - | 0.7094 | 70.94% |
| OATP1B1 inhibitior | + | 0.9289 | 92.89% |
| OATP1B3 inhibitior | - | 0.3010 | 30.10% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9147 | 91.47% |
| P-glycoprotein inhibitior | + | 0.7316 | 73.16% |
| P-glycoprotein substrate | - | 0.8793 | 87.93% |
| CYP3A4 substrate | + | 0.5838 | 58.38% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8293 | 82.93% |
| CYP3A4 inhibition | - | 0.8957 | 89.57% |
| CYP2C9 inhibition | - | 0.5731 | 57.31% |
| CYP2C19 inhibition | - | 0.8053 | 80.53% |
| CYP2D6 inhibition | - | 0.9568 | 95.68% |
| CYP1A2 inhibition | + | 0.5877 | 58.77% |
| CYP2C8 inhibition | + | 0.7530 | 75.30% |
| CYP inhibitory promiscuity | - | 0.6071 | 60.71% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9643 | 96.43% |
| Carcinogenicity (trinary) | Non-required | 0.4251 | 42.51% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.7145 | 71.45% |
| Skin irritation | - | 0.7916 | 79.16% |
| Skin corrosion | - | 0.9625 | 96.25% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4302 | 43.02% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.9077 | 90.77% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7707 | 77.07% |
| Acute Oral Toxicity (c) | III | 0.4775 | 47.75% |
| Estrogen receptor binding | + | 0.8687 | 86.87% |
| Androgen receptor binding | + | 0.8944 | 89.44% |
| Thyroid receptor binding | - | 0.5507 | 55.07% |
| Glucocorticoid receptor binding | + | 0.7957 | 79.57% |
| Aromatase binding | + | 0.5196 | 51.96% |
| PPAR gamma | + | 0.6944 | 69.44% |
| Honey bee toxicity | - | 0.7334 | 73.34% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9935 | 99.35% |
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 | 99.55% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.00% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.96% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.56% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.31% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.94% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.50% | 95.56% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 89.39% | 92.68% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.19% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.16% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.57% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.87% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.13% | 86.92% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.83% | 94.42% |
| CHEMBL3194 | P02766 | Transthyretin | 80.70% | 90.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.42% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 139586579 |
| LOTUS | LTS0100994 |
| wikiData | Q77509511 |