[3,5-Diacetyloxy-4-[3,5-diacetyloxy-4-[3,4,5-triacetyloxy-2-[3,5-diacetyloxy-4-[3,4,5-triacetyloxy-2-[3,5-diacetyloxy-4-(3,4,5-triacetyloxyphenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenyl] acetate
| Internal ID | a9b3c639-0a74-40a8-8d09-34b296916015 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins |
| IUPAC Name | [3,5-diacetyloxy-4-[3,5-diacetyloxy-4-[3,4,5-triacetyloxy-2-[3,5-diacetyloxy-4-[3,4,5-triacetyloxy-2-[3,5-diacetyloxy-4-(3,4,5-triacetyloxyphenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C78H66O42/c1-31(79)97-49-19-56(100-34(4)82)69(57(20-49)101-35(5)83)116-51-23-60(104-38(8)86)71(61(24-51)105-39(9)87)119-67-30-65(109-43(13)91)74(112-46(16)94)78(114-48(18)96)76(67)118-53-27-62(106-40(10)88)72(63(28-53)107-41(11)89)120-66-29-64(108-42(12)90)73(111-45(15)93)77(113-47(17)95)75(66)117-52-25-58(102-36(6)84)70(59(26-52)103-37(7)85)115-50-21-54(98-32(2)80)68(110-44(14)92)55(22-50)99-33(3)81/h19-30H,1-18H3 |
| InChI Key | KWADOCDNWVVLBQ-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C78H66O42 |
| Molecular Weight | 1675.30 g/mol |
| Exact Mass | 1674.3028661 g/mol |
| Topological Polar Surface Area (TPSA) | 529.00 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 11.10 |
| H-Bond Acceptor | 42 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 30 |
| There are no found synonyms. |
![2D Structure of [3,5-Diacetyloxy-4-[3,5-diacetyloxy-4-[3,4,5-triacetyloxy-2-[3,5-diacetyloxy-4-[3,4,5-triacetyloxy-2-[3,5-diacetyloxy-4-(3,4,5-triacetyloxyphenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/22830ff0-854e-11ee-86d5-7b42870537fc.jpg "2D Structure of [3,5-Diacetyloxy-4-[3,5-diacetyloxy-4-[3,4,5-triacetyloxy-2-[3,5-diacetyloxy-4-[3,4,5-triacetyloxy-2-[3,5-diacetyloxy-4-(3,4,5-triacetyloxyphenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9897 | 98.97% |
| Caco-2 | - | 0.8504 | 85.04% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8827 | 88.27% |
| OATP2B1 inhibitior | + | 0.5738 | 57.38% |
| 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 | + | 0.9587 | 95.87% |
| P-glycoprotein inhibitior | + | 0.7667 | 76.67% |
| 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 | + | 0.8109 | 81.09% |
| 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 | + | 0.7741 | 77.41% |
| Androgen receptor binding | + | 0.6484 | 64.84% |
| Thyroid receptor binding | + | 0.6419 | 64.19% |
| Glucocorticoid receptor binding | + | 0.7197 | 71.97% |
| Aromatase binding | + | 0.6598 | 65.98% |
| PPAR gamma | + | 0.7263 | 72.63% |
| Honey bee toxicity | - | 0.7127 | 71.27% |
| Biodegradation | - | 0.9000 | 90.00% |
| 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 | 16182810 |
| LOTUS | LTS0115387 |
| wikiData | Q105146825 |