[3-Acetyloxy-5-[2,6-diacetyloxy-4-[2,3,4-triacetyloxy-6-[2,6-diacetyloxy-4-(2,4,6-triacetyloxyphenoxy)phenoxy]phenoxy]phenoxy]-4-(3,4,5-triacetyloxyphenoxy)phenyl] acetate
| Internal ID | bf2a6040-204f-4f41-925b-bb047eecf864 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins |
| IUPAC Name | [3-acetyloxy-5-[2,6-diacetyloxy-4-[2,3,4-triacetyloxy-6-[2,6-diacetyloxy-4-(2,4,6-triacetyloxyphenoxy)phenoxy]phenoxy]phenoxy]-4-(3,4,5-triacetyloxyphenoxy)phenyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C66H56O35/c1-27(67)82-42-16-49(86-31(5)71)60(50(17-42)87-32(6)72)97-45-22-52(89-34(8)74)63(53(23-45)90-35(9)75)101-58-26-57(93-38(12)78)64(95-40(14)80)66(96-41(15)81)65(58)99-46-24-54(91-36(10)76)62(55(25-46)92-37(11)77)100-56-19-43(83-28(2)68)18-51(88-33(7)73)61(56)98-44-20-47(84-29(3)69)59(94-39(13)79)48(21-44)85-30(4)70/h16-26H,1-15H3 |
| InChI Key | QHFDCOMMHNBRBT-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C66H56O35 |
| Molecular Weight | 1409.10 g/mol |
| Exact Mass | 1408.2602135 g/mol |
| Topological Polar Surface Area (TPSA) | 441.00 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 9.53 |
| H-Bond Acceptor | 35 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 25 |
| There are no found synonyms. |
![2D Structure of [3-Acetyloxy-5-[2,6-diacetyloxy-4-[2,3,4-triacetyloxy-6-[2,6-diacetyloxy-4-(2,4,6-triacetyloxyphenoxy)phenoxy]phenoxy]phenoxy]-4-(3,4,5-triacetyloxyphenoxy)phenyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2d09bae0-864d-11ee-b376-f7528f4ff585.jpg "2D Structure of [3-Acetyloxy-5-[2,6-diacetyloxy-4-[2,3,4-triacetyloxy-6-[2,6-diacetyloxy-4-(2,4,6-triacetyloxyphenoxy)phenoxy]phenoxy]phenoxy]-4-(3,4,5-triacetyloxyphenoxy)phenyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9897 | 98.97% |
| Caco-2 | - | 0.8503 | 85.03% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8827 | 88.27% |
| OATP2B1 inhibitior | + | 0.5740 | 57.40% |
| OATP1B1 inhibitior | + | 0.9158 | 91.58% |
| OATP1B3 inhibitior | + | 0.9094 | 90.94% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9789 | 97.89% |
| P-glycoprotein inhibitior | + | 0.7710 | 77.10% |
| P-glycoprotein substrate | - | 0.8982 | 89.82% |
| CYP3A4 substrate | - | 0.5921 | 59.21% |
| 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 | - | 0.7316 | 73.16% |
| 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 | - | 0.8934 | 89.34% |
| Skin irritation | - | 0.8724 | 87.24% |
| Skin corrosion | - | 0.9814 | 98.14% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8082 | 80.82% |
| Micronuclear | + | 0.5807 | 58.07% |
| Hepatotoxicity | + | 0.6199 | 61.99% |
| skin sensitisation | - | 0.8985 | 89.85% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.5386 | 53.86% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.6579 | 65.79% |
| Acute Oral Toxicity (c) | III | 0.7509 | 75.09% |
| Estrogen receptor binding | + | 0.7884 | 78.84% |
| Androgen receptor binding | + | 0.6437 | 64.37% |
| Thyroid receptor binding | + | 0.6309 | 63.09% |
| Glucocorticoid receptor binding | + | 0.7288 | 72.88% |
| Aromatase binding | + | 0.6583 | 65.83% |
| PPAR gamma | + | 0.7267 | 72.67% |
| Honey bee toxicity | - | 0.7127 | 71.27% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5849 | 58.49% |
| 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 | 90.57% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.94% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.76% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.75% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.05% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.65% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.51% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.10% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.74% | 94.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.90% | 94.80% |
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 | 21773555 |
| LOTUS | LTS0059329 |
| wikiData | Q105220881 |