Palmarumycin Cp17
| Internal ID | f0683d93-27fc-4612-982f-d6aba0839819 |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | 5,8-dihydroxyspiro[2,3-dihydronaphthalene-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H14O5/c21-12-7-8-14(23)19-18(12)13(22)9-10-20(19)24-15-5-1-3-11-4-2-6-16(25-20)17(11)15/h1-8,21,23H,9-10H2 |
| InChI Key | CDNGGUFYOISKCW-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C20H14O5 |
| Molecular Weight | 334.30 g/mol |
| Exact Mass | 334.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.85 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| CHEMBL457641 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8362 | 83.62% |
| Caco-2 | - | 0.6031 | 60.31% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8608 | 86.08% |
| OATP2B1 inhibitior | - | 0.5803 | 58.03% |
| OATP1B1 inhibitior | + | 0.9289 | 92.89% |
| OATP1B3 inhibitior | + | 0.9698 | 96.98% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.5550 | 55.50% |
| P-glycoprotein inhibitior | - | 0.7437 | 74.37% |
| P-glycoprotein substrate | - | 0.9669 | 96.69% |
| CYP3A4 substrate | - | 0.5321 | 53.21% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8188 | 81.88% |
| CYP3A4 inhibition | - | 0.7797 | 77.97% |
| CYP2C9 inhibition | + | 0.6592 | 65.92% |
| CYP2C19 inhibition | - | 0.5116 | 51.16% |
| CYP2D6 inhibition | - | 0.8515 | 85.15% |
| CYP1A2 inhibition | - | 0.5738 | 57.38% |
| CYP2C8 inhibition | - | 0.8249 | 82.49% |
| CYP inhibitory promiscuity | - | 0.8957 | 89.57% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5285 | 52.85% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | + | 0.8255 | 82.55% |
| Skin irritation | - | 0.5873 | 58.73% |
| Skin corrosion | - | 0.9540 | 95.40% |
| Ames mutagenesis | + | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7661 | 76.61% |
| Micronuclear | + | 0.5559 | 55.59% |
| Hepatotoxicity | + | 0.6169 | 61.69% |
| skin sensitisation | - | 0.7978 | 79.78% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.6903 | 69.03% |
| Acute Oral Toxicity (c) | III | 0.4043 | 40.43% |
| Estrogen receptor binding | + | 0.8462 | 84.62% |
| Androgen receptor binding | + | 0.6966 | 69.66% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6553 | 65.53% |
| Aromatase binding | + | 0.5852 | 58.52% |
| PPAR gamma | + | 0.8489 | 84.89% |
| Honey bee toxicity | - | 0.8903 | 89.03% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.7226 | 72.26% |
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 | 99.26% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.36% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.34% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.90% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.65% | 99.15% |
| CHEMBL240 | Q12809 | HERG | 88.91% | 89.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.07% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.98% | 94.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.70% | 93.99% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.20% | 93.40% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.02% | 94.75% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.08% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.43% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.77% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.53% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 25147577 |
| LOTUS | LTS0129774 |
| wikiData | Q103813436 |