Penicilfuranone A
| Internal ID | e807487c-65eb-4906-b80a-5c2b2d3c6fce |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | methyl (5R)-5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-[(1S,2S,3R)-1,7,8-trihydroxy-6-methoxy-1,3-dimethyl-4-oxo-2,3-dihydronaphthalen-2-yl]furan-3-carboxylate |
| SMILES (Canonical) | CCC=CC=CC1(C(=O)C(=C(O1)C2C(C(=O)C3=CC(=C(C(=C3C2(C)O)O)O)OC)C)C(=O)OC)C |
| SMILES (Isomeric) | CC/C=C/C=C/[C@@]1(C(=O)C(=C(O1)[C@H]2[C@H](C(=O)C3=CC(=C(C(=C3[C@@]2(C)O)O)O)OC)C)C(=O)OC)C |
| InChI | InChI=1S/C26H30O9/c1-7-8-9-10-11-25(3)23(30)16(24(31)34-6)22(35-25)17-13(2)19(27)14-12-15(33-5)20(28)21(29)18(14)26(17,4)32/h8-13,17,28-29,32H,7H2,1-6H3/b9-8+,11-10+/t13-,17-,25-,26+/m1/s1 |
| InChI Key | UOGPFNCTDONNAC-NFZKFCKVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H30O9 |
| Molecular Weight | 486.50 g/mol |
| Exact Mass | 486.18898253 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.07 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| RefChem:170872 |
| methyl (5R)-5-((1E,3E)-hexa-1,3-dienyl)-5-methyl-4-oxo-2-((1S,2S,3R)-1,7,8-trihydroxy-6-methoxy-1,3-dimethyl-4-oxo-2,3-dihydronaphthalen-2-yl)furan-3-carboxylate |
| CHEMBL3785230 |
| SCHEMBL31650902 |
| CHEBI:227098 |
| methyl (5R)-5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-oxo-2-[(1S,2S,3R)-1,7,8-trihydroxy-6-methoxy-1,3-dimethyl-4-oxo-2,3-dihydronaphthalen-2-yl]uran-3-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9756 | 97.56% |
| Caco-2 | - | 0.6875 | 68.75% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6755 | 67.55% |
| OATP2B1 inhibitior | - | 0.8523 | 85.23% |
| OATP1B1 inhibitior | + | 0.7996 | 79.96% |
| OATP1B3 inhibitior | + | 0.8751 | 87.51% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8504 | 85.04% |
| P-glycoprotein inhibitior | + | 0.7572 | 75.72% |
| P-glycoprotein substrate | + | 0.5838 | 58.38% |
| CYP3A4 substrate | + | 0.6912 | 69.12% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8770 | 87.70% |
| CYP3A4 inhibition | - | 0.6745 | 67.45% |
| CYP2C9 inhibition | + | 0.5153 | 51.53% |
| CYP2C19 inhibition | - | 0.5784 | 57.84% |
| CYP2D6 inhibition | - | 0.9329 | 93.29% |
| CYP1A2 inhibition | - | 0.7637 | 76.37% |
| CYP2C8 inhibition | + | 0.7321 | 73.21% |
| CYP inhibitory promiscuity | + | 0.7850 | 78.50% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9643 | 96.43% |
| Carcinogenicity (trinary) | Danger | 0.4576 | 45.76% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.8647 | 86.47% |
| Skin irritation | - | 0.7420 | 74.20% |
| Skin corrosion | - | 0.9354 | 93.54% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6388 | 63.88% |
| Micronuclear | + | 0.7259 | 72.59% |
| Hepatotoxicity | + | 0.5306 | 53.06% |
| skin sensitisation | - | 0.7850 | 78.50% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7807 | 78.07% |
| Acute Oral Toxicity (c) | III | 0.5167 | 51.67% |
| Estrogen receptor binding | + | 0.7253 | 72.53% |
| Androgen receptor binding | + | 0.6385 | 63.85% |
| Thyroid receptor binding | + | 0.6163 | 61.63% |
| Glucocorticoid receptor binding | + | 0.7992 | 79.92% |
| Aromatase binding | + | 0.5879 | 58.79% |
| PPAR gamma | + | 0.7554 | 75.54% |
| Honey bee toxicity | - | 0.7978 | 79.78% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9919 | 99.19% |
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 | 99.04% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.00% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.20% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.22% | 98.95% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 91.77% | 94.42% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.55% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.78% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.73% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.69% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.68% | 91.07% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.09% | 95.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.91% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.43% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.94% | 96.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.71% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.63% | 94.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.02% | 96.90% |
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 | 127032789 |
| LOTUS | LTS0166770 |
| wikiData | Q105276340 |