Didymellamide F
| Internal ID | 424f6cc1-b78c-4698-a18f-31a83f244af4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones |
| IUPAC Name | 3-[(1S,2S,4aR,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-5-[(1S,2R,5S,6S)-2,5-dihydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]-1,4-dihydroxypyridin-2-one |
| SMILES (Canonical) | CC1CCC2C(C1)C=CC(C2C(=O)C3=C(C(=CN(C3=O)O)C4(CCC(C5C4O5)O)O)O)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@H]2[C@H](C1)C=C[C@@H]([C@@H]2C(=O)C3=C(C(=CN(C3=O)O)[C@@]4(CC[C@@H]([C@H]5[C@@H]4O5)O)O)O)C |
| InChI | InChI=1S/C24H31NO7/c1-11-3-6-14-13(9-11)5-4-12(2)17(14)20(28)18-19(27)15(10-25(31)23(18)29)24(30)8-7-16(26)21-22(24)32-21/h4-5,10-14,16-17,21-22,26-27,30-31H,3,6-9H2,1-2H3/t11-,12+,13+,14+,16+,17+,21+,22+,24-/m1/s1 |
| InChI Key | XYUAOFMUDNWQRJ-RKWOKYHCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H31NO7 |
| Molecular Weight | 445.50 g/mol |
| Exact Mass | 445.21005233 g/mol |
| Topological Polar Surface Area (TPSA) | 131.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.96 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9271 | 92.71% |
| Caco-2 | - | 0.7476 | 74.76% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5072 | 50.72% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8136 | 81.36% |
| OATP1B3 inhibitior | + | 0.9339 | 93.39% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7930 | 79.30% |
| BSEP inhibitior | - | 0.8269 | 82.69% |
| P-glycoprotein inhibitior | - | 0.5986 | 59.86% |
| P-glycoprotein substrate | + | 0.5812 | 58.12% |
| CYP3A4 substrate | + | 0.7126 | 71.26% |
| CYP2C9 substrate | + | 0.6044 | 60.44% |
| CYP2D6 substrate | - | 0.8722 | 87.22% |
| CYP3A4 inhibition | - | 0.6558 | 65.58% |
| CYP2C9 inhibition | - | 0.7122 | 71.22% |
| CYP2C19 inhibition | - | 0.6514 | 65.14% |
| CYP2D6 inhibition | - | 0.8766 | 87.66% |
| CYP1A2 inhibition | - | 0.6461 | 64.61% |
| CYP2C8 inhibition | - | 0.5816 | 58.16% |
| CYP inhibitory promiscuity | - | 0.7872 | 78.72% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.5101 | 51.01% |
| Eye corrosion | - | 0.9801 | 98.01% |
| Eye irritation | - | 0.9588 | 95.88% |
| Skin irritation | - | 0.7632 | 76.32% |
| Skin corrosion | - | 0.9163 | 91.63% |
| Ames mutagenesis | - | 0.5870 | 58.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4836 | 48.36% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.5677 | 56.77% |
| skin sensitisation | - | 0.8225 | 82.25% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6382 | 63.82% |
| Acute Oral Toxicity (c) | III | 0.5535 | 55.35% |
| Estrogen receptor binding | + | 0.7841 | 78.41% |
| Androgen receptor binding | + | 0.6909 | 69.09% |
| Thyroid receptor binding | - | 0.6053 | 60.53% |
| Glucocorticoid receptor binding | + | 0.7787 | 77.87% |
| Aromatase binding | + | 0.6727 | 67.27% |
| PPAR gamma | + | 0.5359 | 53.59% |
| Honey bee toxicity | - | 0.8361 | 83.61% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9597 | 95.97% |
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 | 98.13% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.16% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.83% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.35% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.01% | 97.09% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 89.81% | 98.46% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.62% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.47% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.59% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.12% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.79% | 92.94% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.14% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.89% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.31% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.25% | 99.23% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.11% | 89.05% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.75% | 85.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.53% | 85.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.11% | 82.69% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.94% | 90.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.62% | 96.77% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.40% | 94.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139591415 |
| LOTUS | LTS0207430 |
| wikiData | Q105344670 |