Thelephoric acid
| Internal ID | dfedf51c-26b2-4dfa-8122-f30856051698 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | 6,7,16,17-tetrahydroxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaene-2,12-dione |
| SMILES (Canonical) | C1=C2C(=CC(=C1O)O)OC3=C2C(=O)C4=C(C3=O)C5=CC(=C(C=C5O4)O)O |
| SMILES (Isomeric) | C1=C2C(=CC(=C1O)O)OC3=C2C(=O)C4=C(C3=O)C5=CC(=C(C=C5O4)O)O |
| InChI | InChI=1S/C18H8O8/c19-7-1-5-11(3-9(7)21)25-17-13(5)15(23)18-14(16(17)24)6-2-8(20)10(22)4-12(6)26-18/h1-4,19-22H |
| InChI Key | PDICCECAPKBDBB-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C18H8O8 |
| Molecular Weight | 352.20 g/mol |
| Exact Mass | 352.02191721 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.78 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| 479-64-1 |
| CHEMBL3236668 |
| Thelephorsaure |
| GGQ7FB8C8B |
| CHEBI:144238 |
| DTXSID201028792 |
| 2,3,8,9-Tetrahydroxybenzo[1,2-b:4,5-b']bisbenzofuran-6,12-dione |
| BDBM50008823 |
| 2,3,8,9-Tetrahydroxybenzo[1,2-b:4,5-b']bisbenzofuran-6,12-dione, 9CI |
| 2,3,8,9-Tetrahydroxybenzo[b][1]benzofuro[2,3-f][1]benzofuran-6,12-dione |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9657 | 96.57% |
| Caco-2 | - | 0.6134 | 61.34% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7780 | 77.80% |
| OATP2B1 inhibitior | + | 0.5754 | 57.54% |
| OATP1B1 inhibitior | + | 0.9528 | 95.28% |
| OATP1B3 inhibitior | + | 0.9646 | 96.46% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8528 | 85.28% |
| P-glycoprotein inhibitior | - | 0.8475 | 84.75% |
| P-glycoprotein substrate | - | 0.9673 | 96.73% |
| CYP3A4 substrate | - | 0.6508 | 65.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8047 | 80.47% |
| CYP3A4 inhibition | - | 0.8410 | 84.10% |
| CYP2C9 inhibition | + | 0.6684 | 66.84% |
| CYP2C19 inhibition | - | 0.6271 | 62.71% |
| CYP2D6 inhibition | - | 0.8792 | 87.92% |
| CYP1A2 inhibition | + | 0.8912 | 89.12% |
| CYP2C8 inhibition | - | 0.9216 | 92.16% |
| CYP inhibitory promiscuity | - | 0.7168 | 71.68% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9543 | 95.43% |
| Carcinogenicity (trinary) | Non-required | 0.4643 | 46.43% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | + | 0.9047 | 90.47% |
| Skin irritation | + | 0.5729 | 57.29% |
| Skin corrosion | - | 0.9342 | 93.42% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7358 | 73.58% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5855 | 58.55% |
| skin sensitisation | - | 0.6877 | 68.77% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6530 | 65.30% |
| Acute Oral Toxicity (c) | III | 0.3673 | 36.73% |
| Estrogen receptor binding | + | 0.8197 | 81.97% |
| Androgen receptor binding | + | 0.8561 | 85.61% |
| Thyroid receptor binding | + | 0.5541 | 55.41% |
| Glucocorticoid receptor binding | + | 0.8566 | 85.66% |
| Aromatase binding | + | 0.6486 | 64.86% |
| PPAR gamma | + | 0.7574 | 75.74% |
| Honey bee toxicity | - | 0.8366 | 83.66% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9702 | 97.02% |
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 | 98.82% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.69% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.57% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.31% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.12% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.02% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.87% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.28% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.33% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.32% | 99.15% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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