Ganotheaecoloid A
| Internal ID | ed8e9100-3ec2-4dbd-b210-e767af287c8e |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | 2,5-dihydroxy-2-[3-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]propyl]-1-benzofuran-3-one |
| SMILES (Canonical) | CC1(C(CCC(=C)C1CCCC2(C(=O)C3=C(O2)C=CC(=C3)O)O)O)C |
| SMILES (Isomeric) | CC1([C@H](CCC(=C)[C@H]1CCCC2(C(=O)C3=C(O2)C=CC(=C3)O)O)O)C |
| InChI | InChI=1S/C20H26O5/c1-12-6-9-17(22)19(2,3)15(12)5-4-10-20(24)18(23)14-11-13(21)7-8-16(14)25-20/h7-8,11,15,17,21-22,24H,1,4-6,9-10H2,2-3H3/t15-,17+,20?/m1/s1 |
| InChI Key | YZAVAPOFLJHTST-MNQXGVLQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O5 |
| Molecular Weight | 346.40 g/mol |
| Exact Mass | 346.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.18 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | - | 0.6049 | 60.49% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8088 | 80.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8387 | 83.87% |
| OATP1B3 inhibitior | + | 0.8445 | 84.45% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8570 | 85.70% |
| BSEP inhibitior | - | 0.6285 | 62.85% |
| P-glycoprotein inhibitior | - | 0.8153 | 81.53% |
| P-glycoprotein substrate | - | 0.5787 | 57.87% |
| CYP3A4 substrate | + | 0.6681 | 66.81% |
| CYP2C9 substrate | - | 0.7990 | 79.90% |
| CYP2D6 substrate | - | 0.7829 | 78.29% |
| CYP3A4 inhibition | - | 0.5985 | 59.85% |
| CYP2C9 inhibition | - | 0.6670 | 66.70% |
| CYP2C19 inhibition | + | 0.5336 | 53.36% |
| CYP2D6 inhibition | - | 0.8551 | 85.51% |
| CYP1A2 inhibition | + | 0.5930 | 59.30% |
| CYP2C8 inhibition | + | 0.6792 | 67.92% |
| CYP inhibitory promiscuity | - | 0.6367 | 63.67% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5271 | 52.71% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.8927 | 89.27% |
| Skin irritation | - | 0.5927 | 59.27% |
| Skin corrosion | - | 0.9145 | 91.45% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4127 | 41.27% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7404 | 74.04% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.5058 | 50.58% |
| Acute Oral Toxicity (c) | I | 0.4829 | 48.29% |
| Estrogen receptor binding | + | 0.8173 | 81.73% |
| Androgen receptor binding | + | 0.7110 | 71.10% |
| Thyroid receptor binding | + | 0.7526 | 75.26% |
| Glucocorticoid receptor binding | + | 0.7482 | 74.82% |
| Aromatase binding | + | 0.7250 | 72.50% |
| PPAR gamma | + | 0.6434 | 64.34% |
| Honey bee toxicity | - | 0.8961 | 89.61% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| 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 | 99.19% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.69% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.54% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.51% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.82% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.99% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.44% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.31% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.02% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.27% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.98% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.91% | 95.89% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.76% | 97.28% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 83.31% | 98.35% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.86% | 83.82% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.01% | 90.24% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.67% | 85.14% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.14% | 90.93% |
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 | 146684287 |
| LOTUS | LTS0000476 |
| wikiData | Q105369092 |