Diphlorethohydroxycarmalol
| Internal ID | 9d885c6a-64b2-4baa-9ada-1c7516c5ff3e |
| Taxonomy | Phenylpropanoids and polyketides > Tannins |
| IUPAC Name | 7-(3,5-dihydroxyphenoxy)-3-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1,2,6,8-tetrol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H16O13/c25-8-1-9(26)3-11(2-8)34-22-14(30)6-16-24(20(22)33)37-17-7-15(18(31)19(32)23(17)36-16)35-21-12(28)4-10(27)5-13(21)29/h1-7,25-33H |
| InChI Key | FGIOHPMUNJGQTO-UHFFFAOYSA-N |
| Popularity | 30 references in papers |
| Molecular Formula | C24H16O13 |
| Molecular Weight | 512.40 g/mol |
| Exact Mass | 512.05909056 g/mol |
| Topological Polar Surface Area (TPSA) | 219.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 4.52 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 4 |
| 138529-04-1 |
| Dibenzo[b,e][1,4]dioxin-1,2,6,8-tetrol, 7-(3,5-dihydroxyphenoxy)-3-(2,4,6-trihydroxyphenoxy)- |
| 7-(3,5-dihydroxyphenoxy)-3-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1,2,6,8-tetrol |
| DTXSID101122276 |
| HY-N10413 |
| AKOS040735909 |
| 3-(2,4,6-Trihydroxyphenoxy)-7-(3,5-dihydroxyphenoxy)dibenzo-p-dioxin-1,2,6,8-tetraol |
| CS-0527778 |
| 7-(3,5-Dihydroxyphenoxy)-3-(2,4,6-trihydroxyphenoxy)dibenzo[b,e][1,4]dioxin-1,2,6,8-tetrol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7749 | 77.49% |
| Caco-2 | - | 0.8246 | 82.46% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4695 | 46.95% |
| OATP2B1 inhibitior | - | 0.5620 | 56.20% |
| OATP1B1 inhibitior | + | 0.8759 | 87.59% |
| OATP1B3 inhibitior | + | 0.9749 | 97.49% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9105 | 91.05% |
| P-glycoprotein inhibitior | + | 0.6447 | 64.47% |
| P-glycoprotein substrate | - | 0.9383 | 93.83% |
| CYP3A4 substrate | - | 0.5178 | 51.78% |
| CYP2C9 substrate | - | 0.6107 | 61.07% |
| CYP2D6 substrate | + | 0.3512 | 35.12% |
| CYP3A4 inhibition | - | 0.6550 | 65.50% |
| CYP2C9 inhibition | - | 0.7980 | 79.80% |
| CYP2C19 inhibition | - | 0.6465 | 64.65% |
| CYP2D6 inhibition | - | 0.8217 | 82.17% |
| CYP1A2 inhibition | + | 0.8431 | 84.31% |
| CYP2C8 inhibition | + | 0.7477 | 74.77% |
| CYP inhibitory promiscuity | + | 0.5409 | 54.09% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6081 | 60.81% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | + | 0.5499 | 54.99% |
| Skin irritation | - | 0.5159 | 51.59% |
| Skin corrosion | - | 0.9321 | 93.21% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7004 | 70.04% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5301 | 53.01% |
| skin sensitisation | - | 0.6973 | 69.73% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.4602 | 46.02% |
| Acute Oral Toxicity (c) | III | 0.4471 | 44.71% |
| Estrogen receptor binding | + | 0.8379 | 83.79% |
| Androgen receptor binding | + | 0.6402 | 64.02% |
| Thyroid receptor binding | + | 0.6713 | 67.13% |
| Glucocorticoid receptor binding | + | 0.7326 | 73.26% |
| Aromatase binding | + | 0.6383 | 63.83% |
| PPAR gamma | + | 0.7906 | 79.06% |
| Honey bee toxicity | - | 0.7110 | 71.10% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6751 | 67.51% |
| Fish aquatic toxicity | + | 0.8346 | 83.46% |
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 | 97.80% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.77% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 92.80% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.37% | 94.00% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 88.16% | 95.78% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.85% | 99.17% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 85.55% | 96.12% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.49% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.60% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.64% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.57% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.29% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 16075395 |
| LOTUS | LTS0178819 |
| wikiData | Q104994907 |