Ganotheaecoloid M
| Internal ID | bae57701-0848-4b57-8654-3f154a47b205 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | (1S,2S,3R)-1-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-2-hydroxy-3-(hydroxymethyl)cyclohexane-1-carboxylic acid |
| SMILES (Canonical) | C1CC(C(C(C1)(CC(=O)C2=C(C=CC(=C2)O)O)C(=O)O)O)CO |
| SMILES (Isomeric) | C1C[C@@H]([C@@H]([C@](C1)(CC(=O)C2=C(C=CC(=C2)O)O)C(=O)O)O)CO |
| InChI | InChI=1S/C16H20O7/c17-8-9-2-1-5-16(14(9)21,15(22)23)7-13(20)11-6-10(18)3-4-12(11)19/h3-4,6,9,14,17-19,21H,1-2,5,7-8H2,(H,22,23)/t9-,14+,16+/m1/s1 |
| InChI Key | CPNZZPJVTYYGTI-OELKAKTESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H20O7 |
| Molecular Weight | 324.32 g/mol |
| Exact Mass | 324.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 0.89 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| (1S,2S,3R)-1-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-2-hydroxy-3-(hydroxymethyl)cyclohexane-1-carboxylic acid |
| (1S,2S,3R)-1-(2-(2,5-Dihydroxyphenyl)-2-oxoethyl)-2-hydroxy-3-(hydroxymethyl)cyclohexane-1-carboxylate |
| (1S,2S,3R)-1-(2-(2,5-dihydroxyphenyl)-2-oxoethyl)-2-hydroxy-3-(hydroxymethyl)cyclohexane-1-carboxylic acid |
| (1S,2S,3R)-1-[2-(2,5-Dihydroxyphenyl)-2-oxoethyl]-2-hydroxy-3-(hydroxymethyl)cyclohexane-1-carboxylate |
| RefChem:142606 |
| CHEBI:217414 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8681 | 86.81% |
| Caco-2 | - | 0.9311 | 93.11% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.9280 | 92.80% |
| OATP2B1 inhibitior | - | 0.7153 | 71.53% |
| OATP1B1 inhibitior | + | 0.9058 | 90.58% |
| OATP1B3 inhibitior | + | 0.9209 | 92.09% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8278 | 82.78% |
| P-glycoprotein inhibitior | - | 0.9700 | 97.00% |
| P-glycoprotein substrate | - | 0.7763 | 77.63% |
| CYP3A4 substrate | - | 0.5194 | 51.94% |
| CYP2C9 substrate | - | 0.6170 | 61.70% |
| CYP2D6 substrate | - | 0.8593 | 85.93% |
| CYP3A4 inhibition | - | 0.7463 | 74.63% |
| CYP2C9 inhibition | - | 0.5315 | 53.15% |
| CYP2C19 inhibition | - | 0.6803 | 68.03% |
| CYP2D6 inhibition | - | 0.9211 | 92.11% |
| CYP1A2 inhibition | - | 0.7912 | 79.12% |
| CYP2C8 inhibition | - | 0.6006 | 60.06% |
| CYP inhibitory promiscuity | - | 0.9189 | 91.89% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9066 | 90.66% |
| Carcinogenicity (trinary) | Non-required | 0.7257 | 72.57% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.6983 | 69.83% |
| Skin irritation | - | 0.7724 | 77.24% |
| Skin corrosion | - | 0.9712 | 97.12% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5779 | 57.79% |
| Micronuclear | - | 0.8141 | 81.41% |
| Hepatotoxicity | - | 0.5017 | 50.17% |
| skin sensitisation | - | 0.8657 | 86.57% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.5669 | 56.69% |
| Acute Oral Toxicity (c) | III | 0.7190 | 71.90% |
| Estrogen receptor binding | + | 0.7976 | 79.76% |
| Androgen receptor binding | + | 0.7132 | 71.32% |
| Thyroid receptor binding | - | 0.5514 | 55.14% |
| Glucocorticoid receptor binding | + | 0.6813 | 68.13% |
| Aromatase binding | + | 0.7647 | 76.47% |
| PPAR gamma | + | 0.7345 | 73.45% |
| Honey bee toxicity | - | 0.9382 | 93.82% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9645 | 96.45% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.14% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.14% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.95% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.67% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.54% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.04% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.22% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.20% | 91.19% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.84% | 95.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.31% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.28% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.52% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.62% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.83% | 92.94% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.47% | 91.07% |
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 | 146684291 |
| LOTUS | LTS0109162 |
| wikiData | Q105103037 |