Peniciphenalenin D
| Internal ID | 93cb8934-9bdb-4aa1-b051-705c5aa132e3 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (2R)-7-hydroxy-2,3,3,9-tetramethyl-4,5-dioxo-2H-benzo[g][1]benzofuran-6-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H16O6/c1-6-5-8(18)10(16(21)22)11-9(6)15-12(14(20)13(11)19)17(3,4)7(2)23-15/h5,7,18H,1-4H3,(H,21,22)/t7-/m1/s1 |
| InChI Key | UEGKCDRWQOATED-SSDOTTSWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H16O6 |
| Molecular Weight | 316.30 g/mol |
| Exact Mass | 316.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.32 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| (2R)-7-hydroxy-2,3,3,9-tetramethyl-4,5-dioxo-2H-benzo(g)(1)benzofuran-6-carboxylic acid |
| (2R)-7-hydroxy-2,3,3,9-tetramethyl-4,5-dioxo-2H-benzo[g][1]benzofuran-6-carboxylic acid |
| (2R)-7-Hydroxy-2,3,3,9-tetramethyl-4,5-dioxo-2H,3H,4H,5H-naphtho(1,2-b)furan-6-carboxylate |
| (2R)-7-Hydroxy-2,3,3,9-tetramethyl-4,5-dioxo-2H,3H,4H,5H-naphtho[1,2-b]furan-6-carboxylate |
| RefChem:170998 |
| CHEBI:215902 |
| (2R)-7-hydroxy-2,3,3,9-tetramethyl-4,5-dioxo-2H-benzo[g][1]benzouran-6-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9881 | 98.81% |
| Caco-2 | + | 0.5440 | 54.40% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7487 | 74.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8759 | 87.59% |
| OATP1B3 inhibitior | + | 0.9107 | 91.07% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8654 | 86.54% |
| P-glycoprotein inhibitior | - | 0.8254 | 82.54% |
| P-glycoprotein substrate | - | 0.8953 | 89.53% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.6150 | 61.50% |
| CYP2D6 substrate | - | 0.9034 | 90.34% |
| CYP3A4 inhibition | - | 0.8584 | 85.84% |
| CYP2C9 inhibition | + | 0.8285 | 82.85% |
| CYP2C19 inhibition | - | 0.7133 | 71.33% |
| CYP2D6 inhibition | - | 0.8780 | 87.80% |
| CYP1A2 inhibition | + | 0.6474 | 64.74% |
| CYP2C8 inhibition | - | 0.7969 | 79.69% |
| CYP inhibitory promiscuity | + | 0.7684 | 76.84% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9943 | 99.43% |
| Carcinogenicity (trinary) | Danger | 0.5489 | 54.89% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | + | 0.8732 | 87.32% |
| Skin irritation | - | 0.5988 | 59.88% |
| Skin corrosion | - | 0.9090 | 90.90% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6292 | 62.92% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6052 | 60.52% |
| skin sensitisation | - | 0.6560 | 65.60% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6410 | 64.10% |
| Acute Oral Toxicity (c) | III | 0.5336 | 53.36% |
| Estrogen receptor binding | + | 0.8642 | 86.42% |
| Androgen receptor binding | - | 0.4821 | 48.21% |
| Thyroid receptor binding | - | 0.5860 | 58.60% |
| Glucocorticoid receptor binding | + | 0.6065 | 60.65% |
| Aromatase binding | + | 0.5375 | 53.75% |
| PPAR gamma | + | 0.6612 | 66.12% |
| Honey bee toxicity | - | 0.9381 | 93.81% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9946 | 99.46% |
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 |
|---|---|---|---|---|
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 95.49% | 93.40% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.81% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.92% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.05% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.24% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.93% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.37% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.62% | 86.33% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.23% | 94.42% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.33% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 82.26% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.21% | 91.19% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.68% | 93.03% |
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 | 139590994 |
| LOTUS | LTS0109934 |
| wikiData | Q105270897 |