Paecilin A
| Internal ID | 24ba71d9-5794-43ff-8d8d-c1170f311f38 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Biphenols |
| IUPAC Name | methyl 5-hydroxy-8-[5-hydroxy-2-methoxycarbonyl-2-(3-methyl-5-oxooxolan-2-yl)-4-oxo-3H-chromen-8-yl]-2-(3-methyl-5-oxooxolan-2-yl)-4-oxo-3H-chromene-2-carboxylate |
| SMILES (Canonical) | CC1CC(=O)OC1C2(CC(=O)C3=C(C=CC(=C3O2)C4=C5C(=C(C=C4)O)C(=O)CC(O5)(C6C(CC(=O)O6)C)C(=O)OC)O)C(=O)OC |
| SMILES (Isomeric) | CC1CC(=O)OC1C2(CC(=O)C3=C(C=CC(=C3O2)C4=C5C(=C(C=C4)O)C(=O)CC(O5)(C6C(CC(=O)O6)C)C(=O)OC)O)C(=O)OC |
| InChI | InChI=1S/C32H30O14/c1-13-9-21(37)43-27(13)31(29(39)41-3)11-19(35)23-17(33)7-5-15(25(23)45-31)16-6-8-18(34)24-20(36)12-32(30(40)42-4,46-26(16)24)28-14(2)10-22(38)44-28/h5-8,13-14,27-28,33-34H,9-12H2,1-4H3 |
| InChI Key | UJORNCQXCUJGMA-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H30O14 |
| Molecular Weight | 638.60 g/mol |
| Exact Mass | 638.16355563 g/mol |
| Topological Polar Surface Area (TPSA) | 198.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.42 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| methyl 5-hydroxy-8-[5-hydroxy-2-methoxycarbonyl-2-(3-methyl-5-oxooxolan-2-yl)-4-oxo-3H-chromen-8-yl]-2-(3-methyl-5-oxooxolan-2-yl)-4-oxo-3H-chromene-2-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9086 | 90.86% |
| Caco-2 | - | 0.8152 | 81.52% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7936 | 79.36% |
| OATP2B1 inhibitior | - | 0.8559 | 85.59% |
| OATP1B1 inhibitior | + | 0.8565 | 85.65% |
| OATP1B3 inhibitior | + | 0.8563 | 85.63% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8576 | 85.76% |
| P-glycoprotein inhibitior | + | 0.8188 | 81.88% |
| P-glycoprotein substrate | - | 0.6191 | 61.91% |
| CYP3A4 substrate | + | 0.6423 | 64.23% |
| CYP2C9 substrate | + | 0.8152 | 81.52% |
| CYP2D6 substrate | - | 0.8500 | 85.00% |
| CYP3A4 inhibition | - | 0.7054 | 70.54% |
| CYP2C9 inhibition | - | 0.7274 | 72.74% |
| CYP2C19 inhibition | - | 0.8334 | 83.34% |
| CYP2D6 inhibition | - | 0.9058 | 90.58% |
| CYP1A2 inhibition | - | 0.7934 | 79.34% |
| CYP2C8 inhibition | - | 0.6396 | 63.96% |
| CYP inhibitory promiscuity | - | 0.7262 | 72.62% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Danger | 0.4125 | 41.25% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9019 | 90.19% |
| Skin irritation | - | 0.7975 | 79.75% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3727 | 37.27% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8930 | 89.30% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.7766 | 77.66% |
| Acute Oral Toxicity (c) | I | 0.5979 | 59.79% |
| Estrogen receptor binding | + | 0.7941 | 79.41% |
| Androgen receptor binding | + | 0.7935 | 79.35% |
| Thyroid receptor binding | + | 0.5883 | 58.83% |
| Glucocorticoid receptor binding | + | 0.8163 | 81.63% |
| Aromatase binding | + | 0.6685 | 66.85% |
| PPAR gamma | + | 0.6480 | 64.80% |
| Honey bee toxicity | - | 0.8212 | 82.12% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9788 | 97.88% |
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 | 99.44% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.11% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.09% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.07% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.98% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.83% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.71% | 99.23% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.93% | 98.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.70% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.29% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.59% | 93.04% |
| CHEMBL5028 | O14672 | ADAM10 | 81.37% | 97.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.29% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.66% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.48% | 94.45% |
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 | 23582930 |
| LOTUS | LTS0058373 |
| wikiData | Q105274070 |