[3-Acetyloxy-5-[4,7,9-triacetyloxy-2-(2,4,6-triacetyloxyphenoxy)dibenzo-p-dioxin-1-yl]oxyphenyl] acetate
| Internal ID | a38dc856-7931-4536-9e34-4c96ec75f7f5 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins |
| IUPAC Name | [3-acetyloxy-5-[4,7,9-triacetyloxy-2-(2,4,6-triacetyloxyphenoxy)dibenzo-p-dioxin-1-yl]oxyphenyl] acetate |
| SMILES (Canonical) | CC(=O)OC1=CC(=CC(=C1)OC2=C(C=C(C3=C2OC4=C(O3)C=C(C=C4OC(=O)C)OC(=O)C)OC(=O)C)OC5=C(C=C(C=C5OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC(=O)OC1=CC(=CC(=C1)OC2=C(C=C(C3=C2OC4=C(O3)C=C(C=C4OC(=O)C)OC(=O)C)OC(=O)C)OC5=C(C=C(C=C5OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C40H32O20/c1-17(41)49-25-9-26(50-18(2)42)11-27(10-25)57-38-35(58-36-30(53-21(5)45)12-28(51-19(3)43)13-31(36)54-22(6)46)16-34(56-24(8)48)39-40(38)60-37-32(55-23(7)47)14-29(52-20(4)44)15-33(37)59-39/h9-16H,1-8H3 |
| InChI Key | DASBGGUOANYIQY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H32O20 |
| Molecular Weight | 832.70 g/mol |
| Exact Mass | 832.14869341 g/mol |
| Topological Polar Surface Area (TPSA) | 247.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 6.57 |
| H-Bond Acceptor | 20 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of [3-Acetyloxy-5-[4,7,9-triacetyloxy-2-(2,4,6-triacetyloxyphenoxy)dibenzo-p-dioxin-1-yl]oxyphenyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a5ac9a60-7edb-11ee-8043-c73756a79ad3.jpg "2D Structure of [3-Acetyloxy-5-[4,7,9-triacetyloxy-2-(2,4,6-triacetyloxyphenoxy)dibenzo-p-dioxin-1-yl]oxyphenyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9644 | 96.44% |
| Caco-2 | - | 0.7444 | 74.44% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6289 | 62.89% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8742 | 87.42% |
| OATP1B3 inhibitior | + | 0.9650 | 96.50% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9548 | 95.48% |
| P-glycoprotein inhibitior | + | 0.8778 | 87.78% |
| P-glycoprotein substrate | - | 0.8684 | 86.84% |
| CYP3A4 substrate | + | 0.5105 | 51.05% |
| CYP2C9 substrate | - | 0.7970 | 79.70% |
| CYP2D6 substrate | - | 0.8310 | 83.10% |
| CYP3A4 inhibition | - | 0.8428 | 84.28% |
| CYP2C9 inhibition | - | 0.9694 | 96.94% |
| CYP2C19 inhibition | - | 0.9073 | 90.73% |
| CYP2D6 inhibition | - | 0.9746 | 97.46% |
| CYP1A2 inhibition | + | 0.8108 | 81.08% |
| CYP2C8 inhibition | + | 0.4780 | 47.80% |
| CYP inhibitory promiscuity | - | 0.6778 | 67.78% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5457 | 54.57% |
| Eye corrosion | - | 0.9776 | 97.76% |
| Eye irritation | - | 0.8309 | 83.09% |
| Skin irritation | - | 0.7544 | 75.44% |
| Skin corrosion | - | 0.9766 | 97.66% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8223 | 82.23% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8974 | 89.74% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.7468 | 74.68% |
| Acute Oral Toxicity (c) | III | 0.4396 | 43.96% |
| Estrogen receptor binding | + | 0.8321 | 83.21% |
| Androgen receptor binding | + | 0.6354 | 63.54% |
| Thyroid receptor binding | + | 0.5714 | 57.14% |
| Glucocorticoid receptor binding | + | 0.8124 | 81.24% |
| Aromatase binding | + | 0.6005 | 60.05% |
| PPAR gamma | + | 0.6606 | 66.06% |
| Honey bee toxicity | - | 0.6485 | 64.85% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5804 | 58.04% |
| Fish aquatic toxicity | + | 0.9745 | 97.45% |
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 | 94.38% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.14% | 91.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 91.05% | 94.80% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.90% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.68% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.66% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.10% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.99% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.84% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.10% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.05% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 13250773 |
| LOTUS | LTS0088102 |
| wikiData | Q104973900 |