gymnoascolide C
| Internal ID | e8ffcd51-0cc8-46dc-bcd9-b280296052a6 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | (2S)-3-[hydroxy(phenyl)methyl]-2-methoxy-4-phenyl-2H-furan-5-one |
| SMILES (Canonical) | COC1C(=C(C(=O)O1)C2=CC=CC=C2)C(C3=CC=CC=C3)O |
| SMILES (Isomeric) | CO[C@@H]1C(=C(C(=O)O1)C2=CC=CC=C2)C(C3=CC=CC=C3)O |
| InChI | InChI=1S/C18H16O4/c1-21-18-15(16(19)13-10-6-3-7-11-13)14(17(20)22-18)12-8-4-2-5-9-12/h2-11,16,18-19H,1H3/t16?,18-/m0/s1 |
| InChI Key | MNJDDTIBFQZPQZ-DAFXYXGESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H16O4 |
| Molecular Weight | 296.30 g/mol |
| Exact Mass | 296.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.70 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| (2S)-3-(hydroxy(phenyl)methyl)-2-methoxy-4-phenyl-2H-furan-5-one |
| (2S)-3-[hydroxy(phenyl)methyl]-2-methoxy-4-phenyl-2H-furan-5-one |
| RefChem:144878 |
| 865092-04-2 |
| CHEMBL469414 |
| CHEBI:200895 |
| (2S)-3-[hydroxy(phenyl)methyl]-2-methoxy-4-phenyl-2H-uran-5-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9925 | 99.25% |
| Caco-2 | + | 0.7273 | 72.73% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7537 | 75.37% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9416 | 94.16% |
| OATP1B3 inhibitior | + | 0.9567 | 95.67% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.6485 | 64.85% |
| P-glycoprotein inhibitior | - | 0.4399 | 43.99% |
| P-glycoprotein substrate | - | 0.9351 | 93.51% |
| CYP3A4 substrate | - | 0.5376 | 53.76% |
| CYP2C9 substrate | - | 0.8201 | 82.01% |
| CYP2D6 substrate | - | 0.8583 | 85.83% |
| CYP3A4 inhibition | - | 0.8575 | 85.75% |
| CYP2C9 inhibition | + | 0.5720 | 57.20% |
| CYP2C19 inhibition | + | 0.8533 | 85.33% |
| CYP2D6 inhibition | - | 0.9489 | 94.89% |
| CYP1A2 inhibition | + | 0.6997 | 69.97% |
| CYP2C8 inhibition | - | 0.9036 | 90.36% |
| CYP inhibitory promiscuity | + | 0.9046 | 90.46% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8139 | 81.39% |
| Carcinogenicity (trinary) | Danger | 0.6788 | 67.88% |
| Eye corrosion | - | 0.9811 | 98.11% |
| Eye irritation | - | 0.5463 | 54.63% |
| Skin irritation | - | 0.7597 | 75.97% |
| Skin corrosion | - | 0.9788 | 97.88% |
| Ames mutagenesis | - | 0.7854 | 78.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6462 | 64.62% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5691 | 56.91% |
| skin sensitisation | - | 0.8655 | 86.55% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5284 | 52.84% |
| Acute Oral Toxicity (c) | III | 0.5029 | 50.29% |
| Estrogen receptor binding | + | 0.6950 | 69.50% |
| Androgen receptor binding | + | 0.6955 | 69.55% |
| Thyroid receptor binding | - | 0.4905 | 49.05% |
| Glucocorticoid receptor binding | + | 0.6461 | 64.61% |
| Aromatase binding | + | 0.7024 | 70.24% |
| PPAR gamma | + | 0.6686 | 66.86% |
| Honey bee toxicity | - | 0.6852 | 68.52% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9854 | 98.54% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.06% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.95% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.02% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.98% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.48% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.77% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.47% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.67% | 99.23% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.66% | 94.08% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.21% | 95.50% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.72% | 83.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.43% | 94.62% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.01% | 94.23% |
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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| PubChem | 11659378 |
| LOTUS | LTS0052125 |
| wikiData | Q77280528 |