Azaphilone Multformin A
| Internal ID | a0251499-3a12-4310-82d3-4d3faf1a7af7 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (6aS,9R,9aS)-6a-methyl-9-(2-methylbutanoyl)-3-[(1S,6S)-6-methyl-2-oxocyclohex-3-en-1-yl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione |
| SMILES (Canonical) | CCC(C)C(=O)C1C2C3=COC(=CC3=CC(=O)C2(OC1=O)C)C4C(CC=CC4=O)C |
| SMILES (Isomeric) | CCC(C)C(=O)[C@H]1[C@H]2C3=COC(=CC3=CC(=O)[C@]2(OC1=O)C)[C@@H]4[C@H](CC=CC4=O)C |
| InChI | InChI=1S/C24H26O6/c1-5-12(2)22(27)20-21-15-11-29-17(19-13(3)7-6-8-16(19)25)9-14(15)10-18(26)24(21,4)30-23(20)28/h6,8-13,19-21H,5,7H2,1-4H3/t12?,13-,19+,20+,21+,24+/m0/s1 |
| InChI Key | XWZLEZYQBPPTPD-AKXGVURMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H26O6 |
| Molecular Weight | 410.50 g/mol |
| Exact Mass | 410.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 86.70 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.24 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| (6aS,9R,9aS)-6a-methyl-9-(2-methylbutanoyl)-3-((1S,6S)-6-methyl-2-oxocyclohex-3-en-1-yl)-9,9a-dihydrofuro(2,3-h)isochromene-6,8-dione |
| (6aS,9R,9aS)-6a-methyl-9-(2-methylbutanoyl)-3-[(1S,6S)-6-methyl-2-oxocyclohex-3-en-1-yl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione |
| RefChem:115964 |
| CHEBI:212870 |
| (6aS,9R,9aS)-6a-methyl-9-(2-methylbutanoyl)-3-[(1S,6S)-6-methyl-2-oxocyclohex-3-en-1-yl]-9,9a-dihydrouro[2,3-h]isochromene-6,8-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | - | 0.5494 | 54.94% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6832 | 68.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7985 | 79.85% |
| OATP1B3 inhibitior | + | 0.9145 | 91.45% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8900 | 89.00% |
| P-glycoprotein inhibitior | + | 0.7316 | 73.16% |
| P-glycoprotein substrate | + | 0.5444 | 54.44% |
| CYP3A4 substrate | + | 0.6504 | 65.04% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8958 | 89.58% |
| CYP3A4 inhibition | + | 0.5637 | 56.37% |
| CYP2C9 inhibition | - | 0.6946 | 69.46% |
| CYP2C19 inhibition | - | 0.7519 | 75.19% |
| CYP2D6 inhibition | - | 0.9484 | 94.84% |
| CYP1A2 inhibition | - | 0.8154 | 81.54% |
| CYP2C8 inhibition | + | 0.5674 | 56.74% |
| CYP inhibitory promiscuity | + | 0.5960 | 59.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.4764 | 47.64% |
| Eye corrosion | - | 0.9759 | 97.59% |
| Eye irritation | - | 0.9661 | 96.61% |
| Skin irritation | - | 0.5944 | 59.44% |
| Skin corrosion | - | 0.9084 | 90.84% |
| Ames mutagenesis | - | 0.5854 | 58.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6712 | 67.12% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7315 | 73.15% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6226 | 62.26% |
| Acute Oral Toxicity (c) | III | 0.5773 | 57.73% |
| Estrogen receptor binding | + | 0.6541 | 65.41% |
| Androgen receptor binding | + | 0.7680 | 76.80% |
| Thyroid receptor binding | + | 0.5309 | 53.09% |
| Glucocorticoid receptor binding | + | 0.8507 | 85.07% |
| Aromatase binding | - | 0.6211 | 62.11% |
| PPAR gamma | + | 0.5822 | 58.22% |
| Honey bee toxicity | - | 0.8864 | 88.64% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5347 | 53.47% |
| Fish aquatic toxicity | + | 0.9812 | 98.12% |
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 | 97.59% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.40% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.27% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.76% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.72% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.87% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.24% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.53% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.80% | 94.80% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.99% | 96.38% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.96% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.88% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139588398 |
| LOTUS | LTS0227370 |
| wikiData | Q105343895 |