[3-Acetyloxy-5-[4-acetyloxy-2,6-bis[2,6-diacetyloxy-4-(2,4,6-triacetyloxyphenoxy)phenoxy]phenoxy]phenyl] acetate
| Internal ID | fff9b376-518f-4079-b6f7-eca6292740a7 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins |
| IUPAC Name | [3-acetyloxy-5-[4-acetyloxy-2,6-bis[2,6-diacetyloxy-4-(2,4,6-triacetyloxyphenoxy)phenoxy]phenoxy]phenyl] acetate |
| SMILES (Canonical) | CC(=O)OC1=CC(=CC(=C1)OC2=C(C=C(C=C2OC3=C(C=C(C=C3OC(=O)C)OC4=C(C=C(C=C4OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC5=C(C=C(C=C5OC(=O)C)OC6=C(C=C(C=C6OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC(=O)OC1=CC(=CC(=C1)OC2=C(C=C(C=C2OC3=C(C=C(C=C3OC(=O)C)OC4=C(C=C(C=C4OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC5=C(C=C(C=C5OC(=O)C)OC6=C(C=C(C=C6OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C62H52O31/c1-27(63)76-40-14-41(77-28(2)64)16-42(15-40)89-60-56(92-61-52(85-36(10)72)23-46(24-53(61)86-37(11)73)90-58-48(81-32(6)68)17-43(78-29(3)65)18-49(58)82-33(7)69)21-45(80-31(5)67)22-57(60)93-62-54(87-38(12)74)25-47(26-55(62)88-39(13)75)91-59-50(83-34(8)70)19-44(79-30(4)66)20-51(59)84-35(9)71/h14-26H,1-13H3 |
| InChI Key | CLBITYQEGLOCPU-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C62H52O31 |
| Molecular Weight | 1293.10 g/mol |
| Exact Mass | 1292.24925486 g/mol |
| Topological Polar Surface Area (TPSA) | 388.00 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 9.68 |
| H-Bond Acceptor | 31 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 23 |
| There are no found synonyms. |
![2D Structure of [3-Acetyloxy-5-[4-acetyloxy-2,6-bis[2,6-diacetyloxy-4-(2,4,6-triacetyloxyphenoxy)phenoxy]phenoxy]phenyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/157f7890-7fde-11ee-904a-2bd2ee26b79a.jpg "2D Structure of [3-Acetyloxy-5-[4-acetyloxy-2,6-bis[2,6-diacetyloxy-4-(2,4,6-triacetyloxyphenoxy)phenoxy]phenoxy]phenyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9897 | 98.97% |
| Caco-2 | - | 0.8419 | 84.19% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8827 | 88.27% |
| OATP2B1 inhibitior | - | 0.5700 | 57.00% |
| OATP1B1 inhibitior | + | 0.9338 | 93.38% |
| OATP1B3 inhibitior | + | 0.9094 | 90.94% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9887 | 98.87% |
| P-glycoprotein inhibitior | + | 0.8003 | 80.03% |
| P-glycoprotein substrate | - | 0.9533 | 95.33% |
| CYP3A4 substrate | - | 0.6185 | 61.85% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8564 | 85.64% |
| CYP3A4 inhibition | - | 0.8264 | 82.64% |
| CYP2C9 inhibition | - | 0.8662 | 86.62% |
| CYP2C19 inhibition | - | 0.7550 | 75.50% |
| CYP2D6 inhibition | - | 0.9590 | 95.90% |
| CYP1A2 inhibition | + | 0.8814 | 88.14% |
| CYP2C8 inhibition | - | 0.7851 | 78.51% |
| CYP inhibitory promiscuity | - | 0.5757 | 57.57% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7297 | 72.97% |
| Carcinogenicity (trinary) | Non-required | 0.5971 | 59.71% |
| Eye corrosion | - | 0.9699 | 96.99% |
| Eye irritation | - | 0.8868 | 88.68% |
| Skin irritation | - | 0.8724 | 87.24% |
| Skin corrosion | - | 0.9814 | 98.14% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8257 | 82.57% |
| Micronuclear | + | 0.5807 | 58.07% |
| Hepatotoxicity | + | 0.6824 | 68.24% |
| skin sensitisation | - | 0.8985 | 89.85% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.5386 | 53.86% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.7739 | 77.39% |
| Acute Oral Toxicity (c) | III | 0.7509 | 75.09% |
| Estrogen receptor binding | + | 0.8037 | 80.37% |
| Androgen receptor binding | + | 0.5714 | 57.14% |
| Thyroid receptor binding | + | 0.6154 | 61.54% |
| Glucocorticoid receptor binding | + | 0.7549 | 75.49% |
| Aromatase binding | + | 0.6496 | 64.96% |
| PPAR gamma | + | 0.7098 | 70.98% |
| Honey bee toxicity | - | 0.7008 | 70.08% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5804 | 58.04% |
| Fish aquatic toxicity | + | 0.9955 | 99.55% |
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 | 91.22% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.86% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.06% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.77% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.68% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.87% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.27% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.61% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21775417 |
| LOTUS | LTS0008515 |
| wikiData | Q104963157 |