[3-Acetyloxy-5-[(2,4,7,8,10-pentaacetyloxy-[1]benzofuro[2,3-a]oxanthren-1-yl)oxy]phenyl] acetate
| Internal ID | efef305c-8723-455e-8da8-1c7b788fb252 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins |
| IUPAC Name | [3-acetyloxy-5-[(2,4,7,8,10-pentaacetyloxy-[1]benzofuro[2,3-a]oxanthren-1-yl)oxy]phenyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H28O18/c1-15(39)46-22-8-23(47-16(2)40)10-24(9-22)53-35-29(51-20(6)44)14-30(52-21(7)45)36-38(35)56-34-31(55-36)13-28(50-19(5)43)33-32-26(49-18(4)42)11-25(48-17(3)41)12-27(32)54-37(33)34/h8-14H,1-7H3 |
| InChI Key | CXSVVISSXARDDV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H28O18 |
| Molecular Weight | 772.60 g/mol |
| Exact Mass | 772.12756404 g/mol |
| Topological Polar Surface Area (TPSA) | 225.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 6.75 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [3-Acetyloxy-5-[(2,4,7,8,10-pentaacetyloxy-[1]benzofuro[2,3-a]oxanthren-1-yl)oxy]phenyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/3-acetyloxy-5-247810-pentaacetyloxy-1benzofuro23-aoxanthren-1-yloxyphenyl-acetate.jpg "2D Structure of [3-Acetyloxy-5-[(2,4,7,8,10-pentaacetyloxy-[1]benzofuro[2,3-a]oxanthren-1-yl)oxy]phenyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9793 | 97.93% |
| Caco-2 | - | 0.7963 | 79.63% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6871 | 68.71% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.8524 | 85.24% |
| OATP1B3 inhibitior | + | 0.9279 | 92.79% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9620 | 96.20% |
| P-glycoprotein inhibitior | + | 0.8723 | 87.23% |
| P-glycoprotein substrate | - | 0.7802 | 78.02% |
| CYP3A4 substrate | + | 0.5654 | 56.54% |
| CYP2C9 substrate | - | 0.7891 | 78.91% |
| CYP2D6 substrate | - | 0.8406 | 84.06% |
| CYP3A4 inhibition | - | 0.7060 | 70.60% |
| CYP2C9 inhibition | - | 0.8613 | 86.13% |
| CYP2C19 inhibition | + | 0.5604 | 56.04% |
| CYP2D6 inhibition | - | 0.9304 | 93.04% |
| CYP1A2 inhibition | + | 0.8852 | 88.52% |
| CYP2C8 inhibition | + | 0.6664 | 66.64% |
| CYP inhibitory promiscuity | + | 0.5807 | 58.07% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.3787 | 37.87% |
| Eye corrosion | - | 0.9808 | 98.08% |
| Eye irritation | - | 0.8751 | 87.51% |
| Skin irritation | - | 0.7698 | 76.98% |
| Skin corrosion | - | 0.9743 | 97.43% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8530 | 85.30% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5035 | 50.35% |
| skin sensitisation | - | 0.8176 | 81.76% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6804 | 68.04% |
| Acute Oral Toxicity (c) | III | 0.3794 | 37.94% |
| Estrogen receptor binding | + | 0.8317 | 83.17% |
| Androgen receptor binding | + | 0.7412 | 74.12% |
| Thyroid receptor binding | + | 0.6126 | 61.26% |
| Glucocorticoid receptor binding | + | 0.8458 | 84.58% |
| Aromatase binding | + | 0.6085 | 60.85% |
| PPAR gamma | + | 0.7260 | 72.60% |
| Honey bee toxicity | - | 0.6235 | 62.35% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5404 | 54.04% |
| Fish aquatic toxicity | + | 0.9812 | 98.12% |
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 | 97.17% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.34% | 83.82% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.85% | 94.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.81% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.93% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.84% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.53% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.94% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.33% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.47% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.35% | 89.00% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 83.92% | 95.78% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.14% | 86.33% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.32% | 94.42% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.22% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.31% | 95.50% |
| CHEMBL3194 | P02766 | Transthyretin | 81.23% | 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 | 23426710 |
| LOTUS | LTS0232497 |
| wikiData | Q104972090 |