Didymellamide A
| Internal ID | 234d417c-94e9-4c16-871a-58c5ae3f48a4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones |
| IUPAC Name | 3-[(1R,2R,4aS,6R,8aR)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-1,4-dihydroxy-5-[(1S,2R,6R)-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]pyridin-2-one |
| SMILES (Canonical) | CC1CCC2C(C1)C=CC(C2C(=O)C3=C(C(=CN(C3=O)O)C4(CCC(=O)C5C4O5)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(CCC(=O)[C@H]5[C@@H]4O5)O)O)C |
| InChI | InChI=1S/C24H29NO7/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/h4-5,10-14,17,21-22,27,30-31H,3,6-9H2,1-2H3/t11-,12-,13-,14-,17-,21+,22+,24-/m1/s1 |
| InChI Key | DTNXMWNHACZCBK-BPPXLPNYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H29NO7 |
| Molecular Weight | 443.50 g/mol |
| Exact Mass | 443.19440226 g/mol |
| Topological Polar Surface Area (TPSA) | 128.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.17 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| 3-[(1R,2R,4aS,6R,8aR)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-1,4-dihydroxy-5-[(1S,2R,6R)-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]pyridin-2-one |
| 3-((1R,2R,4aS,6R,8aR)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-1,4-dihydroxy-5-((1S,2R,6R)-2-hydroxy-5-oxo-7-oxabicyclo(4.1.0)heptan-2-yl)pyridin-2-one |
| RefChem:133313 |
| CHEMBL2333093 |
| CHEBI:206831 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9271 | 92.71% |
| Caco-2 | - | 0.7526 | 75.26% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5072 | 50.72% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8108 | 81.08% |
| OATP1B3 inhibitior | + | 0.9339 | 93.39% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7930 | 79.30% |
| BSEP inhibitior | - | 0.5967 | 59.67% |
| P-glycoprotein inhibitior | - | 0.5944 | 59.44% |
| P-glycoprotein substrate | - | 0.5235 | 52.35% |
| CYP3A4 substrate | + | 0.7074 | 70.74% |
| CYP2C9 substrate | + | 0.6133 | 61.33% |
| CYP2D6 substrate | - | 0.8750 | 87.50% |
| 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 | + | 0.5063 | 50.63% |
| CYP inhibitory promiscuity | - | 0.7872 | 78.72% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.5101 | 51.01% |
| Eye corrosion | - | 0.9801 | 98.01% |
| Eye irritation | - | 0.9567 | 95.67% |
| Skin irritation | - | 0.7632 | 76.32% |
| Skin corrosion | - | 0.9163 | 91.63% |
| Ames mutagenesis | - | 0.6318 | 63.18% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4598 | 45.98% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.5909 | 59.09% |
| skin sensitisation | - | 0.8225 | 82.25% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6116 | 61.16% |
| Acute Oral Toxicity (c) | III | 0.5535 | 55.35% |
| Estrogen receptor binding | + | 0.7962 | 79.62% |
| Androgen receptor binding | + | 0.7053 | 70.53% |
| Thyroid receptor binding | - | 0.6049 | 60.49% |
| Glucocorticoid receptor binding | + | 0.7425 | 74.25% |
| Aromatase binding | + | 0.6307 | 63.07% |
| PPAR gamma | + | 0.6153 | 61.53% |
| Honey bee toxicity | - | 0.8571 | 85.71% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5434 | 54.34% |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.43% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.77% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.40% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.27% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.13% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.98% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.44% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.05% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.47% | 89.00% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 89.32% | 98.46% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.19% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.62% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.76% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.41% | 93.04% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.55% | 85.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.28% | 92.94% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.79% | 90.00% |
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 | 71665875 |
| LOTUS | LTS0131984 |
| wikiData | Q104988902 |