Phlorofucofuroeckol B
| Internal ID | 0c63999a-0b04-482f-a1fb-6486eef063c6 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | 8,19-bis(3,5-dihydroxyphenoxy)-10,14,21-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene-2,5,7,16,18-pentol |
| SMILES (Canonical) | C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=CC5=C(C(=C43)O)OC6=C(O5)C(=CC(=C6OC7=CC(=CC(=C7)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=CC5=C(C(=C43)O)OC6=C(O5)C(=CC(=C6OC7=CC(=CC(=C7)O)O)O)O)O)O)O |
| InChI | InChI=1S/C30H18O14/c31-10-1-11(32)4-14(3-10)40-25-17(36)7-16(35)22-23-20(42-29(22)25)9-21-28(24(23)39)44-30-26(18(37)8-19(38)27(30)43-21)41-15-5-12(33)2-13(34)6-15/h1-9,31-39H |
| InChI Key | XHWUCNHXUHZGNT-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C30H18O14 |
| Molecular Weight | 602.50 g/mol |
| Exact Mass | 602.06965524 g/mol |
| Topological Polar Surface Area (TPSA) | 232.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 6.42 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 4 |
| 8,19-Bis(3,5-dihydroxyphenoxy)-10,14,21-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene-2,5,7,16,18-pentol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9261 | 92.61% |
| Caco-2 | - | 0.8410 | 84.10% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5982 | 59.82% |
| OATP2B1 inhibitior | + | 0.5789 | 57.89% |
| OATP1B1 inhibitior | + | 0.8345 | 83.45% |
| OATP1B3 inhibitior | + | 0.8654 | 86.54% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9335 | 93.35% |
| P-glycoprotein inhibitior | + | 0.7724 | 77.24% |
| P-glycoprotein substrate | - | 0.8388 | 83.88% |
| CYP3A4 substrate | + | 0.5260 | 52.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6791 | 67.91% |
| CYP3A4 inhibition | + | 0.5891 | 58.91% |
| CYP2C9 inhibition | + | 0.7022 | 70.22% |
| CYP2C19 inhibition | + | 0.8451 | 84.51% |
| CYP2D6 inhibition | + | 0.5000 | 50.00% |
| CYP1A2 inhibition | + | 0.9049 | 90.49% |
| CYP2C8 inhibition | + | 0.8257 | 82.57% |
| CYP inhibitory promiscuity | + | 0.8769 | 87.69% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4241 | 42.41% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.7182 | 71.82% |
| Skin irritation | - | 0.5442 | 54.42% |
| Skin corrosion | - | 0.9451 | 94.51% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7102 | 71.02% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7125 | 71.25% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7646 | 76.46% |
| Acute Oral Toxicity (c) | III | 0.4563 | 45.63% |
| Estrogen receptor binding | + | 0.8304 | 83.04% |
| Androgen receptor binding | + | 0.6878 | 68.78% |
| Thyroid receptor binding | + | 0.6449 | 64.49% |
| Glucocorticoid receptor binding | + | 0.7317 | 73.17% |
| Aromatase binding | + | 0.6111 | 61.11% |
| PPAR gamma | + | 0.7644 | 76.44% |
| Honey bee toxicity | - | 0.7052 | 70.52% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.8540 | 85.40% |
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 | 98.40% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.36% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 95.45% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.95% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.54% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.25% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.93% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.56% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.39% | 95.56% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.11% | 94.42% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.20% | 95.78% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.71% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.69% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.45% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15984097 |
| LOTUS | LTS0044094 |
| wikiData | Q105328330 |