Ganotheaecoloid G/H
| Internal ID | a19bb345-1716-484f-8204-cba5961f74ba |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Hydroquinones |
| IUPAC Name | 2-(2,5-dihydroxyphenyl)-4-[2-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H26O5/c1-12-4-9-19(24)21(2,3)16(12)7-5-13-10-18(26-20(13)25)15-11-14(22)6-8-17(15)23/h6,8,10-11,16,18-19,22-24H,1,4-5,7,9H2,2-3H3/t16-,18?,19+/m1/s1 |
| InChI Key | FCBRYGVFLPXTSC-WDOSNPKHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26O5 |
| Molecular Weight | 358.40 g/mol |
| Exact Mass | 358.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.76 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| 2-(2,5-dihydroxyphenyl)-4-(2-((1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)ethyl)-2H-furan-5-one |
| 2-(2,5-dihydroxyphenyl)-4-[2-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-2H-furan-5-one |
| RefChem:142602 |
| CHEBI:217420 |
| 2-(2,5-dihydroxyphenyl)-4-[2-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-2H-uran-5-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | - | 0.7431 | 74.31% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8900 | 89.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8510 | 85.10% |
| OATP1B3 inhibitior | + | 0.8615 | 86.15% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7448 | 74.48% |
| P-glycoprotein inhibitior | - | 0.7505 | 75.05% |
| P-glycoprotein substrate | - | 0.6239 | 62.39% |
| CYP3A4 substrate | + | 0.6527 | 65.27% |
| CYP2C9 substrate | - | 0.5959 | 59.59% |
| CYP2D6 substrate | - | 0.8555 | 85.55% |
| CYP3A4 inhibition | - | 0.5217 | 52.17% |
| CYP2C9 inhibition | - | 0.5906 | 59.06% |
| CYP2C19 inhibition | + | 0.5475 | 54.75% |
| CYP2D6 inhibition | - | 0.8918 | 89.18% |
| CYP1A2 inhibition | - | 0.6353 | 63.53% |
| CYP2C8 inhibition | + | 0.5963 | 59.63% |
| CYP inhibitory promiscuity | + | 0.5200 | 52.00% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8828 | 88.28% |
| Carcinogenicity (trinary) | Non-required | 0.5848 | 58.48% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9069 | 90.69% |
| Skin irritation | - | 0.6953 | 69.53% |
| Skin corrosion | - | 0.9298 | 92.98% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5281 | 52.81% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6283 | 62.83% |
| skin sensitisation | - | 0.7301 | 73.01% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6582 | 65.82% |
| Acute Oral Toxicity (c) | I | 0.4549 | 45.49% |
| Estrogen receptor binding | + | 0.7237 | 72.37% |
| Androgen receptor binding | + | 0.6456 | 64.56% |
| Thyroid receptor binding | + | 0.6496 | 64.96% |
| Glucocorticoid receptor binding | + | 0.7785 | 77.85% |
| Aromatase binding | + | 0.6959 | 69.59% |
| PPAR gamma | + | 0.7422 | 74.22% |
| Honey bee toxicity | - | 0.8369 | 83.69% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.45% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.70% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.28% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.08% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.34% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.97% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.44% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.54% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.40% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.31% | 86.33% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.42% | 85.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.25% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.38% | 91.49% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.29% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.23% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.12% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.14% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.13% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.50% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.31% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146684292 |
| LOTUS | LTS0038047 |
| wikiData | Q105104873 |