Ganotheaecoloid B
| Internal ID | 2515df52-e3d2-430d-9138-86f6b2196593 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | 2,5-dihydroxy-2-[3-[(1R,5S)-5-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]propyl]-1-benzofuran-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| 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/h6-8,11,15,17,21-22,24H,4-5,9-10H2,1-3H3/t15-,17+,20?/m1/s1 |
| InChI Key | SHADMSBHMYIGQQ-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 | + | 0.9938 | 99.38% |
| Caco-2 | + | 0.4891 | 48.91% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7525 | 75.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8598 | 85.98% |
| OATP1B3 inhibitior | + | 0.8181 | 81.81% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5905 | 59.05% |
| P-glycoprotein inhibitior | - | 0.7969 | 79.69% |
| P-glycoprotein substrate | - | 0.5305 | 53.05% |
| CYP3A4 substrate | + | 0.6637 | 66.37% |
| CYP2C9 substrate | - | 0.7990 | 79.90% |
| CYP2D6 substrate | - | 0.7829 | 78.29% |
| CYP3A4 inhibition | - | 0.7717 | 77.17% |
| CYP2C9 inhibition | - | 0.5954 | 59.54% |
| CYP2C19 inhibition | + | 0.5384 | 53.84% |
| CYP2D6 inhibition | - | 0.8642 | 86.42% |
| CYP1A2 inhibition | + | 0.6557 | 65.57% |
| CYP2C8 inhibition | + | 0.6034 | 60.34% |
| CYP inhibitory promiscuity | - | 0.5656 | 56.56% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4898 | 48.98% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | - | 0.9397 | 93.97% |
| Skin irritation | - | 0.5783 | 57.83% |
| Skin corrosion | - | 0.9195 | 91.95% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6575 | 65.75% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5804 | 58.04% |
| skin sensitisation | - | 0.7394 | 73.94% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5097 | 50.97% |
| Acute Oral Toxicity (c) | I | 0.4899 | 48.99% |
| Estrogen receptor binding | + | 0.8894 | 88.94% |
| Androgen receptor binding | + | 0.6577 | 65.77% |
| Thyroid receptor binding | + | 0.8107 | 81.07% |
| Glucocorticoid receptor binding | + | 0.7703 | 77.03% |
| Aromatase binding | + | 0.7451 | 74.51% |
| PPAR gamma | + | 0.6815 | 68.15% |
| Honey bee toxicity | - | 0.8820 | 88.20% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9911 | 99.11% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.70% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.16% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.50% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.02% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.55% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.53% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.39% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.32% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.13% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.72% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.69% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.04% | 95.89% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 86.00% | 90.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.00% | 94.45% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.87% | 85.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.87% | 99.15% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.62% | 97.28% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.96% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.62% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.20% | 99.17% |
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 | 146684288 |
| LOTUS | LTS0156792 |
| wikiData | Q105252757 |