[2-acetyloxy-3,6-bis(4-hydroxyphenyl)-4-[(Z)-3-[(2S,3S)-3-methyloxiran-2-yl]prop-2-enoyl]oxy-5-[(Z)-3-[(2R,3R)-3-methyloxiran-2-yl]prop-2-enoyl]oxyphenyl] (Z)-3-[(2R,3R)-3-methyloxiran-2-yl]prop-2-enoate
| Internal ID | 6235c7b0-9a01-4f44-996b-08d789fc5e6e |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls |
| IUPAC Name | [2-acetyloxy-3,6-bis(4-hydroxyphenyl)-4-[(Z)-3-[(2S,3S)-3-methyloxiran-2-yl]prop-2-enoyl]oxy-5-[(Z)-3-[(2R,3R)-3-methyloxiran-2-yl]prop-2-enoyl]oxyphenyl] (Z)-3-[(2R,3R)-3-methyloxiran-2-yl]prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H34O13/c1-19-27(45-19)13-16-30(42)49-36-34(24-7-11-26(41)12-8-24)38(51-32(44)18-15-29-21(3)47-29)37(50-31(43)17-14-28-20(2)46-28)33(35(36)48-22(4)39)23-5-9-25(40)10-6-23/h5-21,27-29,40-41H,1-4H3/b16-13-,17-14-,18-15-/t19-,20+,21-,27-,28+,29-/m1/s1 |
| InChI Key | QPGKQDNGSJHXHK-POZAVXBZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H34O13 |
| Molecular Weight | 698.70 g/mol |
| Exact Mass | 698.19994113 g/mol |
| Topological Polar Surface Area (TPSA) | 183.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 5.10 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of [2-acetyloxy-3,6-bis(4-hydroxyphenyl)-4-[(Z)-3-[(2S,3S)-3-methyloxiran-2-yl]prop-2-enoyl]oxy-5-[(Z)-3-[(2R,3R)-3-methyloxiran-2-yl]prop-2-enoyl]oxyphenyl] (Z)-3-[(2R,3R)-3-methyloxiran-2-yl]prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/af30c070-85d6-11ee-aa0f-17e49f912675.jpg "2D Structure of [2-acetyloxy-3,6-bis(4-hydroxyphenyl)-4-[(Z)-3-[(2S,3S)-3-methyloxiran-2-yl]prop-2-enoyl]oxy-5-[(Z)-3-[(2R,3R)-3-methyloxiran-2-yl]prop-2-enoyl]oxyphenyl] (Z)-3-[(2R,3R)-3-methyloxiran-2-yl]prop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9515 | 95.15% |
| Caco-2 | - | 0.8375 | 83.75% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.7839 | 78.39% |
| OATP2B1 inhibitior | - | 0.8620 | 86.20% |
| OATP1B1 inhibitior | + | 0.8729 | 87.29% |
| OATP1B3 inhibitior | - | 0.2435 | 24.35% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9143 | 91.43% |
| P-glycoprotein inhibitior | + | 0.8221 | 82.21% |
| P-glycoprotein substrate | - | 0.8636 | 86.36% |
| CYP3A4 substrate | + | 0.5402 | 54.02% |
| CYP2C9 substrate | - | 0.6171 | 61.71% |
| CYP2D6 substrate | - | 0.8884 | 88.84% |
| 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 | + | 0.5917 | 59.17% |
| 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 | - | 0.8629 | 86.29% |
| Skin irritation | - | 0.7968 | 79.68% |
| Skin corrosion | - | 0.9621 | 96.21% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4161 | 41.61% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5124 | 51.24% |
| skin sensitisation | - | 0.8399 | 83.99% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5083 | 50.83% |
| Acute Oral Toxicity (c) | III | 0.5693 | 56.93% |
| Estrogen receptor binding | + | 0.8187 | 81.87% |
| Androgen receptor binding | + | 0.8214 | 82.14% |
| Thyroid receptor binding | + | 0.5801 | 58.01% |
| Glucocorticoid receptor binding | + | 0.6891 | 68.91% |
| Aromatase binding | - | 0.6097 | 60.97% |
| PPAR gamma | + | 0.6522 | 65.22% |
| Honey bee toxicity | - | 0.7428 | 74.28% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5555 | 55.55% |
| 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 | 94.41% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.72% | 98.95% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 92.44% | 95.64% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.39% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.32% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.73% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.45% | 94.45% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 87.13% | 98.35% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.77% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.22% | 94.73% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.89% | 93.10% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.81% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.74% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.34% | 97.21% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.21% | 95.89% |
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 | 163194435 |
| LOTUS | LTS0240060 |
| wikiData | Q105225363 |