Ethylene Terephthalate Cyclic Trimer
| Internal ID | 48c73e62-34a9-49d3-a62c-dab552529a3e |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Phthalate esters > p-Phthalate esters |
| IUPAC Name | 3,6,13,16,23,26-hexaoxatetracyclo[26.2.2.28,11.218,21]hexatriaconta-1(31),8,10,18(34),19,21(33),28(32),29,35-nonaene-2,7,12,17,22,27-hexone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H24O12/c31-25-19-1-2-20(4-3-19)26(32)38-15-16-40-28(34)22-9-11-24(12-10-22)30(36)42-18-17-41-29(35)23-7-5-21(6-8-23)27(33)39-14-13-37-25/h1-12H,13-18H2 |
| InChI Key | IICRGUKQYYOPIG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H24O12 |
| Molecular Weight | 576.50 g/mol |
| Exact Mass | 576.12677620 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.04 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 7441-32-9 |
| 3,6,13,16,23,26-hexaoxatetracyclo[26.2.2.28,11.218,21]hexatriaconta-1(31),8,10,18(34),19,21(33),28(32),29,35-nonaene-2,7,12,17,22,27-hexone |
| SCHEMBL3874923 |
| DTXSID801017127 |
| AKOS037645718 |
| AS-62535 |
| 3,6,13,16,23,26-hexaoxatetracyclo[26.2.2.2?,(1)(1).2(1)?,(2)(1)]hexatriaconta-1(30),8,10,18,20,28,31,33,35-nonaene-2,7,12,17,22,27-hexone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9423 | 94.23% |
| Caco-2 | - | 0.7055 | 70.55% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7607 | 76.07% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9845 | 98.45% |
| OATP1B3 inhibitior | + | 0.9523 | 95.23% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.5559 | 55.59% |
| P-glycoprotein inhibitior | + | 0.7500 | 75.00% |
| P-glycoprotein substrate | - | 0.9955 | 99.55% |
| CYP3A4 substrate | - | 0.7581 | 75.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8321 | 83.21% |
| CYP3A4 inhibition | - | 0.9766 | 97.66% |
| CYP2C9 inhibition | - | 0.7021 | 70.21% |
| CYP2C19 inhibition | - | 0.7184 | 71.84% |
| CYP2D6 inhibition | - | 0.9267 | 92.67% |
| CYP1A2 inhibition | - | 0.7436 | 74.36% |
| CYP2C8 inhibition | - | 0.9718 | 97.18% |
| CYP inhibitory promiscuity | - | 0.9590 | 95.90% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8443 | 84.43% |
| Carcinogenicity (trinary) | Non-required | 0.4945 | 49.45% |
| Eye corrosion | - | 0.8892 | 88.92% |
| Eye irritation | + | 0.6331 | 63.31% |
| Skin irritation | - | 0.8368 | 83.68% |
| Skin corrosion | - | 0.9429 | 94.29% |
| Ames mutagenesis | - | 0.8261 | 82.61% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6633 | 66.33% |
| Micronuclear | - | 0.7399 | 73.99% |
| Hepatotoxicity | + | 0.8750 | 87.50% |
| skin sensitisation | - | 0.8744 | 87.44% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.6312 | 63.12% |
| Acute Oral Toxicity (c) | IV | 0.5118 | 51.18% |
| Estrogen receptor binding | + | 0.7885 | 78.85% |
| Androgen receptor binding | + | 0.6661 | 66.61% |
| Thyroid receptor binding | + | 0.5354 | 53.54% |
| Glucocorticoid receptor binding | + | 0.5878 | 58.78% |
| Aromatase binding | - | 0.6160 | 61.60% |
| PPAR gamma | - | 0.5589 | 55.89% |
| Honey bee toxicity | - | 0.9317 | 93.17% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8366 | 83.66% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 91.40% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.81% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.52% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.40% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15089684 |
| LOTUS | LTS0012505 |
| wikiData | Q105113408 |