[4,7,9-Triacetyloxy-6-(3,5-diacetyloxy-4-bromophenoxy)dibenzo-p-dioxin-2-yl] acetate
| Internal ID | c274f43f-2852-45c5-a428-6f49985225ff |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
| IUPAC Name | [4,7,9-triacetyloxy-6-(3,5-diacetyloxy-4-bromophenoxy)dibenzo-p-dioxin-2-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1=CC2=C(C(=C1)OC(=O)C)OC3=C(O2)C(=CC(=C3OC4=CC(=C(C(=C4)OC(=O)C)Br)OC(=O)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC(=O)OC1=CC2=C(C(=C1)OC(=O)C)OC3=C(O2)C(=CC(=C3OC4=CC(=C(C(=C4)OC(=O)C)Br)OC(=O)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C30H23BrO15/c1-12(32)38-18-9-22(41-15(4)35)27-23(10-18)45-29-25(43-17(6)37)11-24(42-16(5)36)28(30(29)46-27)44-19-7-20(39-13(2)33)26(31)21(8-19)40-14(3)34/h7-11H,1-6H3 |
| InChI Key | WSIZKTCMVKZZBD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H23BrO15 |
| Molecular Weight | 703.40 g/mol |
| Exact Mass | 702.02203 g/mol |
| Topological Polar Surface Area (TPSA) | 185.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 5.69 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [4,7,9-Triacetyloxy-6-(3,5-diacetyloxy-4-bromophenoxy)dibenzo-p-dioxin-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/479-triacetyloxy-6-35-diacetyloxy-4-bromophenoxydibenzo-p-dioxin-2-yl-acetate.jpg "2D Structure of [4,7,9-Triacetyloxy-6-(3,5-diacetyloxy-4-bromophenoxy)dibenzo-p-dioxin-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9719 | 97.19% |
| Caco-2 | - | 0.7498 | 74.98% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.7231 | 72.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8925 | 89.25% |
| OATP1B3 inhibitior | + | 0.9608 | 96.08% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9451 | 94.51% |
| P-glycoprotein inhibitior | + | 0.8604 | 86.04% |
| P-glycoprotein substrate | - | 0.8893 | 88.93% |
| CYP3A4 substrate | + | 0.5150 | 51.50% |
| CYP2C9 substrate | - | 0.7974 | 79.74% |
| CYP2D6 substrate | - | 0.8311 | 83.11% |
| CYP3A4 inhibition | - | 0.7738 | 77.38% |
| CYP2C9 inhibition | - | 0.6177 | 61.77% |
| CYP2C19 inhibition | - | 0.6837 | 68.37% |
| CYP2D6 inhibition | - | 0.9497 | 94.97% |
| CYP1A2 inhibition | + | 0.6175 | 61.75% |
| CYP2C8 inhibition | + | 0.5183 | 51.83% |
| CYP inhibitory promiscuity | - | 0.5262 | 52.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9168 | 91.68% |
| Carcinogenicity (trinary) | Danger | 0.5545 | 55.45% |
| Eye corrosion | - | 0.9613 | 96.13% |
| Eye irritation | - | 0.8240 | 82.40% |
| Skin irritation | - | 0.7792 | 77.92% |
| Skin corrosion | - | 0.9718 | 97.18% |
| Ames mutagenesis | - | 0.5454 | 54.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8686 | 86.86% |
| Micronuclear | + | 0.7174 | 71.74% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8757 | 87.57% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.7254 | 72.54% |
| Acute Oral Toxicity (c) | III | 0.5526 | 55.26% |
| Estrogen receptor binding | + | 0.8755 | 87.55% |
| Androgen receptor binding | + | 0.6204 | 62.04% |
| Thyroid receptor binding | + | 0.5895 | 58.95% |
| Glucocorticoid receptor binding | + | 0.8136 | 81.36% |
| Aromatase binding | + | 0.5818 | 58.18% |
| PPAR gamma | + | 0.6352 | 63.52% |
| Honey bee toxicity | - | 0.5927 | 59.27% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5096 | 50.96% |
| Fish aquatic toxicity | + | 0.9926 | 99.26% |
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 | 95.78% | 91.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.94% | 94.80% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.05% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.32% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.07% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.49% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.15% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.51% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.48% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.10% | 99.15% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 80.17% | 95.78% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.08% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 23426719 |
| LOTUS | LTS0123011 |
| wikiData | Q105311887 |