[3-Acetyloxy-5-[2,4,7,8,9-pentaacetyloxy-6-[2,3,4,7,9-pentaacetyloxy-6-(3,5-diacetyloxyphenoxy)dibenzo-p-dioxin-1-yl]dibenzo-p-dioxin-1-yl]oxyphenyl] acetate
| Internal ID | 690d0fde-d053-47e8-9a99-5d0a51c4144c |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [3-acetyloxy-5-[2,4,7,8,9-pentaacetyloxy-6-[2,3,4,7,9-pentaacetyloxy-6-(3,5-diacetyloxyphenoxy)dibenzo-p-dioxin-1-yl]dibenzo-p-dioxin-1-yl]oxyphenyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C64H50O34/c1-23(65)79-37-15-38(80-24(2)66)18-41(17-37)93-49-43(83-27(5)69)21-45(85-29(7)71)51-57(49)97-61-55(95-51)47(53(87-31(9)73)59(89-33(11)75)63(61)91-35(13)77)48-54(88-32(10)74)60(90-34(12)76)64(92-36(14)78)62-56(48)96-52-46(86-30(8)72)22-44(84-28(6)70)50(58(52)98-62)94-42-19-39(81-25(3)67)16-40(20-42)82-26(4)68/h15-22H,1-14H3 |
| InChI Key | ROZSYHPLBGKCFG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C64H50O34 |
| Molecular Weight | 1363.10 g/mol |
| Exact Mass | 1362.2183486 g/mol |
| Topological Polar Surface Area (TPSA) | 424.00 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 9.69 |
| H-Bond Acceptor | 34 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 19 |
| There are no found synonyms. |
![2D Structure of [3-Acetyloxy-5-[2,4,7,8,9-pentaacetyloxy-6-[2,3,4,7,9-pentaacetyloxy-6-(3,5-diacetyloxyphenoxy)dibenzo-p-dioxin-1-yl]dibenzo-p-dioxin-1-yl]oxyphenyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/35414f70-8580-11ee-a0ea-1d6d93eefcf8.jpg "2D Structure of [3-Acetyloxy-5-[2,4,7,8,9-pentaacetyloxy-6-[2,3,4,7,9-pentaacetyloxy-6-(3,5-diacetyloxyphenoxy)dibenzo-p-dioxin-1-yl]dibenzo-p-dioxin-1-yl]oxyphenyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9729 | 97.29% |
| Caco-2 | - | 0.8466 | 84.66% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7054 | 70.54% |
| OATP2B1 inhibitior | + | 0.5729 | 57.29% |
| OATP1B1 inhibitior | + | 0.8684 | 86.84% |
| OATP1B3 inhibitior | + | 0.9456 | 94.56% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9798 | 97.98% |
| P-glycoprotein inhibitior | + | 0.7910 | 79.10% |
| P-glycoprotein substrate | - | 0.8966 | 89.66% |
| CYP3A4 substrate | - | 0.5087 | 50.87% |
| CYP2C9 substrate | - | 0.7970 | 79.70% |
| CYP2D6 substrate | - | 0.8310 | 83.10% |
| CYP3A4 inhibition | - | 0.7864 | 78.64% |
| CYP2C9 inhibition | - | 0.9317 | 93.17% |
| CYP2C19 inhibition | - | 0.9073 | 90.73% |
| CYP2D6 inhibition | - | 0.9829 | 98.29% |
| CYP1A2 inhibition | + | 0.6490 | 64.90% |
| CYP2C8 inhibition | + | 0.4596 | 45.96% |
| CYP inhibitory promiscuity | - | 0.5355 | 53.55% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5179 | 51.79% |
| Eye corrosion | - | 0.9844 | 98.44% |
| Eye irritation | - | 0.8904 | 89.04% |
| Skin irritation | - | 0.7779 | 77.79% |
| Skin corrosion | - | 0.9753 | 97.53% |
| Ames mutagenesis | - | 0.5454 | 54.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8176 | 81.76% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5785 | 57.85% |
| skin sensitisation | - | 0.9277 | 92.77% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.6932 | 69.32% |
| Acute Oral Toxicity (c) | III | 0.5115 | 51.15% |
| Estrogen receptor binding | + | 0.8057 | 80.57% |
| Androgen receptor binding | + | 0.6479 | 64.79% |
| Thyroid receptor binding | + | 0.6050 | 60.50% |
| Glucocorticoid receptor binding | + | 0.7532 | 75.32% |
| Aromatase binding | + | 0.6386 | 63.86% |
| PPAR gamma | + | 0.7284 | 72.84% |
| Honey bee toxicity | - | 0.6465 | 64.65% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5504 | 55.04% |
| Fish aquatic toxicity | + | 0.9803 | 98.03% |
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 | 94.37% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.93% | 99.17% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 87.89% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.60% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.21% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.27% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.90% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.43% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.13% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.15% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.35% | 98.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.29% | 94.80% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162949557 |
| LOTUS | LTS0087919 |
| wikiData | Q105242554 |