[3-Acetyloxy-5-[2,4,7,9-tetraacetyloxy-8-[1,3,6,8-tetraacetyloxy-9-(3,5-diacetyloxyphenoxy)dibenzo-p-dioxin-2-yl]dibenzo-p-dioxin-1-yl]oxyphenyl] acetate
| Internal ID | f8b542aa-fd31-42c8-a36e-6e9f4444fdd0 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [3-acetyloxy-5-[2,4,7,9-tetraacetyloxy-8-[1,3,6,8-tetraacetyloxy-9-(3,5-diacetyloxyphenoxy)dibenzo-p-dioxin-2-yl]dibenzo-p-dioxin-1-yl]oxyphenyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C60H46O30/c1-23(61)73-35-13-36(74-24(2)62)16-39(15-35)85-53-43(79-29(7)67)21-45(81-31(9)69)55-59(53)89-51-47(87-55)19-41(77-27(5)65)49(57(51)83-33(11)71)50-42(78-28(6)66)20-48-52(58(50)84-34(12)72)90-60-54(44(80-30(8)68)22-46(56(60)88-48)82-32(10)70)86-40-17-37(75-25(3)63)14-38(18-40)76-26(4)64/h13-22H,1-12H3 |
| InChI Key | NLKLGZXPJKRHNT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C60H46O30 |
| Molecular Weight | 1247.00 g/mol |
| Exact Mass | 1246.20739005 g/mol |
| Topological Polar Surface Area (TPSA) | 371.00 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 9.84 |
| H-Bond Acceptor | 30 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of [3-Acetyloxy-5-[2,4,7,9-tetraacetyloxy-8-[1,3,6,8-tetraacetyloxy-9-(3,5-diacetyloxyphenoxy)dibenzo-p-dioxin-2-yl]dibenzo-p-dioxin-1-yl]oxyphenyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/cid-16162228.jpg "2D Structure of [3-Acetyloxy-5-[2,4,7,9-tetraacetyloxy-8-[1,3,6,8-tetraacetyloxy-9-(3,5-diacetyloxyphenoxy)dibenzo-p-dioxin-2-yl]dibenzo-p-dioxin-1-yl]oxyphenyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9729 | 97.29% |
| Caco-2 | - | 0.8420 | 84.20% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7054 | 70.54% |
| OATP2B1 inhibitior | + | 0.5720 | 57.20% |
| OATP1B1 inhibitior | + | 0.8607 | 86.07% |
| OATP1B3 inhibitior | + | 0.9456 | 94.56% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9799 | 97.99% |
| P-glycoprotein inhibitior | + | 0.8018 | 80.18% |
| P-glycoprotein substrate | - | 0.8850 | 88.50% |
| CYP3A4 substrate | + | 0.5098 | 50.98% |
| 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 | + | 0.5481 | 54.81% |
| 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 | - | 0.8875 | 88.75% |
| Skin irritation | - | 0.7779 | 77.79% |
| Skin corrosion | - | 0.9753 | 97.53% |
| Ames mutagenesis | - | 0.5654 | 56.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8363 | 83.63% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5660 | 56.60% |
| skin sensitisation | - | 0.9277 | 92.77% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.7012 | 70.12% |
| Acute Oral Toxicity (c) | III | 0.5115 | 51.15% |
| Estrogen receptor binding | + | 0.8150 | 81.50% |
| Androgen receptor binding | + | 0.6471 | 64.71% |
| Thyroid receptor binding | + | 0.6109 | 61.09% |
| Glucocorticoid receptor binding | + | 0.7595 | 75.95% |
| Aromatase binding | + | 0.6358 | 63.58% |
| PPAR gamma | + | 0.7190 | 71.90% |
| Honey bee toxicity | - | 0.6017 | 60.17% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5804 | 58.04% |
| 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 | 95.17% | 91.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 93.67% | 94.80% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.98% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.98% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.90% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.68% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.49% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.97% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.78% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.84% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.10% | 86.33% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 82.67% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.13% | 98.95% |
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 | 16162228 |
| LOTUS | LTS0241315 |
| wikiData | Q105181394 |