Diazaphilonic acid
| Internal ID | 996d0ce9-bf6f-490a-953a-8bd4522661cd |
| Taxonomy | Organoheterocyclic compounds > Azaphilones |
| IUPAC Name | 8-(2,4-dihydroxy-6-methylbenzoyl)oxy-1-[7-(2,4-dihydroxy-6-methylbenzoyl)oxy-7-methyl-6,8-dioxoisochromen-3-yl]-8-methyl-7,9-dioxo-1,2,3,4-tetrahydrobenzo[c]chromene-2,3-dicarboxylic acid |
| SMILES (Canonical) | CC1=CC(=CC(=C1C(=O)OC2(C(=O)C=C3C=C(OC=C3C2=O)C4C(C(CC5=C4C6=CC(=O)C(C(=O)C6=CO5)(C)OC(=O)C7=C(C=C(C=C7C)O)O)C(=O)O)C(=O)O)C)O)O |
| SMILES (Isomeric) | CC1=CC(=CC(=C1C(=O)OC2(C(=O)C=C3C=C(OC=C3C2=O)C4C(C(CC5=C4C6=CC(=O)C(C(=O)C6=CO5)(C)OC(=O)C7=C(C=C(C=C7C)O)O)C(=O)O)C(=O)O)C)O)O |
| InChI | InChI=1S/C42H32O18/c1-15-5-18(43)9-24(45)30(15)39(55)59-41(3)28(47)8-17-7-26(57-13-22(17)35(41)49)34-32-20-12-29(48)42(4,60-40(56)31-16(2)6-19(44)10-25(31)46)36(50)23(20)14-58-27(32)11-21(37(51)52)33(34)38(53)54/h5-10,12-14,21,33-34,43-46H,11H2,1-4H3,(H,51,52)(H,53,54) |
| InChI Key | AVQJCGDWAMKGEN-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C42H32O18 |
| Molecular Weight | 824.70 g/mol |
| Exact Mass | 824.15886417 g/mol |
| Topological Polar Surface Area (TPSA) | 295.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.20 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 7 |
| 8-(2,4-dihydroxy-6-methylbenzoyl)oxy-1-[7-(2,4-dihydroxy-6-methylbenzoyl)oxy-7-methyl-6,8-dioxoisochromen-3-yl]-8-methyl-7,9-dioxo-1,2,3,4-tetrahydrobenzo[c]chromene-2,3-dicarboxylic acid |
| 8-(2,4-dihydroxy-6-methylbenzoyl)oxy-1-(7-(2,4-dihydroxy-6-methylbenzoyl)oxy-7-methyl-6,8-dioxoisochromen-3-yl)-8-methyl-7,9-dioxo-1,2,3,4-tetrahydrobenzo(c)chromene-2,3-dicarboxylic acid |
| RefChem:132736 |
| 230287-51-1 |
| SCHEMBL29711438 |
| CHEBI:207194 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9284 | 92.84% |
| Caco-2 | - | 0.8581 | 85.81% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7046 | 70.46% |
| OATP2B1 inhibitior | - | 0.5604 | 56.04% |
| OATP1B1 inhibitior | + | 0.8359 | 83.59% |
| OATP1B3 inhibitior | + | 0.8644 | 86.44% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9052 | 90.52% |
| P-glycoprotein inhibitior | + | 0.7724 | 77.24% |
| P-glycoprotein substrate | + | 0.5675 | 56.75% |
| CYP3A4 substrate | + | 0.6852 | 68.52% |
| CYP2C9 substrate | + | 0.6190 | 61.90% |
| CYP2D6 substrate | - | 0.8966 | 89.66% |
| CYP3A4 inhibition | - | 0.8245 | 82.45% |
| CYP2C9 inhibition | - | 0.5135 | 51.35% |
| CYP2C19 inhibition | - | 0.6994 | 69.94% |
| CYP2D6 inhibition | - | 0.8920 | 89.20% |
| CYP1A2 inhibition | - | 0.8713 | 87.13% |
| CYP2C8 inhibition | + | 0.8072 | 80.72% |
| CYP inhibitory promiscuity | - | 0.5587 | 55.87% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.5064 | 50.64% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.8996 | 89.96% |
| Skin irritation | - | 0.7188 | 71.88% |
| Skin corrosion | - | 0.9335 | 93.35% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6928 | 69.28% |
| Micronuclear | + | 0.7659 | 76.59% |
| Hepatotoxicity | + | 0.6105 | 61.05% |
| skin sensitisation | - | 0.8332 | 83.32% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5660 | 56.60% |
| Acute Oral Toxicity (c) | I | 0.6491 | 64.91% |
| Estrogen receptor binding | + | 0.8196 | 81.96% |
| Androgen receptor binding | + | 0.7686 | 76.86% |
| Thyroid receptor binding | + | 0.5979 | 59.79% |
| Glucocorticoid receptor binding | + | 0.7075 | 70.75% |
| Aromatase binding | + | 0.6517 | 65.17% |
| PPAR gamma | + | 0.7356 | 73.56% |
| Honey bee toxicity | - | 0.7838 | 78.38% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9845 | 98.45% |
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 | 99.23% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.14% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.19% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.14% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.86% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.94% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.58% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.86% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.05% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.25% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.67% | 92.94% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.62% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.96% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.49% | 91.07% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 80.40% | 91.38% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.24% | 94.80% |
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 | 9811158 |
| LOTUS | LTS0099471 |
| wikiData | Q77484110 |