5-O-desmethylcolletotrialide
| Internal ID | 12527a33-aef2-444d-8bfa-c476ade688d7 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | (3R)-5,7-dihydroxy-6-methoxy-3-(3-oxohexyl)-3H-2-benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18O6/c1-3-4-8(16)5-6-11-9-7-10(17)14(20-2)13(18)12(9)15(19)21-11/h7,11,17-18H,3-6H2,1-2H3/t11-/m1/s1 |
| InChI Key | XIHYOFMWMYWAMS-LLVKDONJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H18O6 |
| Molecular Weight | 294.30 g/mol |
| Exact Mass | 294.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.47 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| RefChem:103303 |
| (3R)-5,7-dihydroxy-6-methoxy-3-(3-oxohexyl)-3H-2-benzofuran-1-one |
| CHEMBL4210570 |
| CHEBI:210105 |
| (3R)-5,7-dihydroxy-6-methoxy-3-(3-oxohexyl)-3H-2-benzouran-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9370 | 93.70% |
| Caco-2 | + | 0.6583 | 65.83% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7134 | 71.34% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.8309 | 83.09% |
| OATP1B3 inhibitior | + | 0.8926 | 89.26% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.7916 | 79.16% |
| P-glycoprotein inhibitior | - | 0.9361 | 93.61% |
| P-glycoprotein substrate | - | 0.8317 | 83.17% |
| CYP3A4 substrate | + | 0.5432 | 54.32% |
| CYP2C9 substrate | + | 0.8190 | 81.90% |
| CYP2D6 substrate | - | 0.8367 | 83.67% |
| CYP3A4 inhibition | - | 0.5756 | 57.56% |
| CYP2C9 inhibition | - | 0.7631 | 76.31% |
| CYP2C19 inhibition | - | 0.5492 | 54.92% |
| CYP2D6 inhibition | - | 0.9023 | 90.23% |
| CYP1A2 inhibition | + | 0.5870 | 58.70% |
| CYP2C8 inhibition | + | 0.6227 | 62.27% |
| CYP inhibitory promiscuity | - | 0.7087 | 70.87% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9043 | 90.43% |
| Carcinogenicity (trinary) | Non-required | 0.6883 | 68.83% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.7153 | 71.53% |
| Skin irritation | - | 0.8070 | 80.70% |
| Skin corrosion | - | 0.9360 | 93.60% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5364 | 53.64% |
| Micronuclear | - | 0.7541 | 75.41% |
| Hepatotoxicity | - | 0.5447 | 54.47% |
| skin sensitisation | - | 0.7609 | 76.09% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.8918 | 89.18% |
| Acute Oral Toxicity (c) | III | 0.4208 | 42.08% |
| Estrogen receptor binding | + | 0.6837 | 68.37% |
| Androgen receptor binding | - | 0.5964 | 59.64% |
| Thyroid receptor binding | - | 0.6167 | 61.67% |
| Glucocorticoid receptor binding | + | 0.7594 | 75.94% |
| Aromatase binding | - | 0.8058 | 80.58% |
| PPAR gamma | + | 0.6976 | 69.76% |
| Honey bee toxicity | - | 0.9391 | 93.91% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5432 | 54.32% |
| Fish aquatic toxicity | + | 0.9759 | 97.59% |
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 | 99.53% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.70% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.06% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.13% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.82% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.59% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.78% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.78% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.31% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.56% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.02% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.15% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139590090 |
| LOTUS | LTS0243992 |
| wikiData | Q105328489 |