[2,5-bis(4-hydroxyphenyl)-3,4,6-tris[[(Z)-3-[(2S,3S)-3-methyloxiran-2-yl]prop-2-enoyl]oxy]phenyl] (Z)-3-[(2S,3S)-3-methyloxiran-2-yl]prop-2-enoate
| Internal ID | bf530c50-21ef-43d1-9ca2-26e47551f91a |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls |
| IUPAC Name | [2,5-bis(4-hydroxyphenyl)-3,4,6-tris[[(Z)-3-[(2S,3S)-3-methyloxiran-2-yl]prop-2-enoyl]oxy]phenyl] (Z)-3-[(2S,3S)-3-methyloxiran-2-yl]prop-2-enoate |
| SMILES (Canonical) | CC1C(O1)C=CC(=O)OC2=C(C(=C(C(=C2OC(=O)C=CC3C(O3)C)C4=CC=C(C=C4)O)OC(=O)C=CC5C(O5)C)OC(=O)C=CC6C(O6)C)C7=CC=C(C=C7)O |
| SMILES (Isomeric) | C[C@@H]1O[C@H]1/C=C\C(=O)OC2=C(C(=C(C(=C2OC(=O)/C=C\[C@@H]3O[C@H]3C)C4=CC=C(C=C4)O)OC(=O)/C=C\[C@@H]5O[C@H]5C)OC(=O)/C=C\[C@@H]6O[C@H]6C)C7=CC=C(C=C7)O |
| InChI | InChI=1S/C42H38O14/c1-21-29(49-21)13-17-33(45)53-39-37(25-5-9-27(43)10-6-25)41(55-35(47)19-15-31-23(3)51-31)42(56-36(48)20-16-32-24(4)52-32)38(26-7-11-28(44)12-8-26)40(39)54-34(46)18-14-30-22(2)50-30/h5-24,29-32,43-44H,1-4H3/b17-13-,18-14-,19-15-,20-16-/t21-,22-,23-,24-,29-,30-,31-,32-/m0/s1 |
| InChI Key | KGWRAUIBLVGBPO-ZELSZZEMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H38O14 |
| Molecular Weight | 766.70 g/mol |
| Exact Mass | 766.22615588 g/mol |
| Topological Polar Surface Area (TPSA) | 196.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 5.43 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
![2D Structure of [2,5-bis(4-hydroxyphenyl)-3,4,6-tris[[(Z)-3-[(2S,3S)-3-methyloxiran-2-yl]prop-2-enoyl]oxy]phenyl] (Z)-3-[(2S,3S)-3-methyloxiran-2-yl]prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/22bc21e0-859d-11ee-adc4-d5e05dbb505f.jpg "2D Structure of [2,5-bis(4-hydroxyphenyl)-3,4,6-tris[[(Z)-3-[(2S,3S)-3-methyloxiran-2-yl]prop-2-enoyl]oxy]phenyl] (Z)-3-[(2S,3S)-3-methyloxiran-2-yl]prop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9515 | 95.15% |
| Caco-2 | - | 0.8538 | 85.38% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.7839 | 78.39% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.8816 | 88.16% |
| OATP1B3 inhibitior | - | 0.2435 | 24.35% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8796 | 87.96% |
| P-glycoprotein inhibitior | + | 0.7876 | 78.76% |
| P-glycoprotein substrate | - | 0.9122 | 91.22% |
| CYP3A4 substrate | + | 0.5088 | 50.88% |
| CYP2C9 substrate | + | 0.5786 | 57.86% |
| CYP2D6 substrate | - | 0.8890 | 88.90% |
| CYP3A4 inhibition | - | 0.8225 | 82.25% |
| CYP2C9 inhibition | - | 0.7222 | 72.22% |
| CYP2C19 inhibition | - | 0.7270 | 72.70% |
| CYP2D6 inhibition | - | 0.9173 | 91.73% |
| CYP1A2 inhibition | - | 0.9008 | 90.08% |
| CYP2C8 inhibition | + | 0.5649 | 56.49% |
| CYP inhibitory promiscuity | - | 0.5072 | 50.72% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8425 | 84.25% |
| Carcinogenicity (trinary) | Danger | 0.5653 | 56.53% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.8358 | 83.58% |
| Skin irritation | - | 0.7968 | 79.68% |
| Skin corrosion | - | 0.9621 | 96.21% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3848 | 38.48% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5323 | 53.23% |
| skin sensitisation | - | 0.8399 | 83.99% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.5622 | 56.22% |
| Acute Oral Toxicity (c) | III | 0.5693 | 56.93% |
| Estrogen receptor binding | + | 0.8140 | 81.40% |
| Androgen receptor binding | + | 0.8193 | 81.93% |
| Thyroid receptor binding | + | 0.6074 | 60.74% |
| Glucocorticoid receptor binding | + | 0.6852 | 68.52% |
| Aromatase binding | - | 0.5486 | 54.86% |
| PPAR gamma | + | 0.6620 | 66.20% |
| Honey bee toxicity | - | 0.7841 | 78.41% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5355 | 53.55% |
| Fish aquatic toxicity | + | 0.9942 | 99.42% |
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 | 92.31% | 91.11% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 91.73% | 95.64% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.33% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.17% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.14% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.07% | 89.00% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 87.34% | 98.35% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.77% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.00% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.37% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.33% | 94.45% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.43% | 93.10% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.11% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.83% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14426680 |
| LOTUS | LTS0013120 |
| wikiData | Q105141015 |