Methyl-terfestatin A
| Internal ID | 3f693c1f-2412-462f-bf16-e4167a37db1f |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-(4-hydroxy-2-methoxy-3,6-diphenylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | COC1=C(C(=CC(=C1C2=CC=CC=C2)O)C3=CC=CC=C3)OC4C(C(C(C(O4)CO)O)O)O |
| SMILES (Isomeric) | COC1=C(C(=CC(=C1C2=CC=CC=C2)O)C3=CC=CC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| InChI | InChI=1S/C25H26O8/c1-31-24-19(15-10-6-3-7-11-15)17(27)12-16(14-8-4-2-5-9-14)23(24)33-25-22(30)21(29)20(28)18(13-26)32-25/h2-12,18,20-22,25-30H,13H2,1H3/t18-,20-,21+,22-,25+/m1/s1 |
| InChI Key | FNCCYVHKAQVTEQ-AVKDXPDGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H26O8 |
| Molecular Weight | 454.50 g/mol |
| Exact Mass | 454.16276778 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 1.91 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| (2S,3R,4S,5S,6R)-2-(4-hydroxy-2-methoxy-3,6-diphenylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol |
| RefChem:158128 |
| CHEMBL468385 |
| CHEBI:216396 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7384 | 73.84% |
| Caco-2 | - | 0.8551 | 85.51% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6787 | 67.87% |
| OATP2B1 inhibitior | - | 0.5713 | 57.13% |
| OATP1B1 inhibitior | + | 0.8375 | 83.75% |
| OATP1B3 inhibitior | + | 0.9571 | 95.71% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7928 | 79.28% |
| P-glycoprotein inhibitior | - | 0.5260 | 52.60% |
| P-glycoprotein substrate | - | 0.9158 | 91.58% |
| CYP3A4 substrate | + | 0.5443 | 54.43% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7966 | 79.66% |
| CYP3A4 inhibition | - | 0.8870 | 88.70% |
| CYP2C9 inhibition | - | 0.8352 | 83.52% |
| CYP2C19 inhibition | - | 0.8414 | 84.14% |
| CYP2D6 inhibition | - | 0.9369 | 93.69% |
| CYP1A2 inhibition | - | 0.9069 | 90.69% |
| CYP2C8 inhibition | + | 0.6537 | 65.37% |
| CYP inhibitory promiscuity | - | 0.5538 | 55.38% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6839 | 68.39% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9054 | 90.54% |
| Skin irritation | - | 0.8457 | 84.57% |
| Skin corrosion | - | 0.9538 | 95.38% |
| Ames mutagenesis | - | 0.5124 | 51.24% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7376 | 73.76% |
| Micronuclear | + | 0.6059 | 60.59% |
| Hepatotoxicity | - | 0.7375 | 73.75% |
| skin sensitisation | - | 0.9129 | 91.29% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7191 | 71.91% |
| Acute Oral Toxicity (c) | III | 0.7528 | 75.28% |
| Estrogen receptor binding | + | 0.7018 | 70.18% |
| Androgen receptor binding | + | 0.6398 | 63.98% |
| Thyroid receptor binding | + | 0.6323 | 63.23% |
| Glucocorticoid receptor binding | + | 0.5872 | 58.72% |
| Aromatase binding | + | 0.7007 | 70.07% |
| PPAR gamma | + | 0.6932 | 69.32% |
| Honey bee toxicity | - | 0.8697 | 86.97% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.6480 | 64.80% |
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 | 98.97% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.29% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.18% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.04% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.96% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.60% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.55% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.69% | 99.15% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.34% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.66% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.73% | 94.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.50% | 86.92% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.48% | 95.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.80% | 85.14% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.22% | 91.71% |
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 | 44577314 |
| LOTUS | LTS0139157 |
| wikiData | Q104998211 |