Palmarumycin BG-1
| Internal ID | 51a7ed7f-15cc-4bbd-85c5-bb1057466963 |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | (3R)-3,8-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) | C1C(C2(C3=C(C1=O)C(=CC=C3)O)OC4=CC=CC5=C4C(=CC=C5)O2)O |
| SMILES (Isomeric) | C1[C@H](C2(C3=C(C1=O)C(=CC=C3)O)OC4=CC=CC5=C4C(=CC=C5)O2)O |
| InChI | InChI=1S/C20H14O5/c21-13-7-3-6-12-19(13)14(22)10-17(23)20(12)24-15-8-1-4-11-5-2-9-16(25-20)18(11)15/h1-9,17,21,23H,10H2/t17-/m1/s1 |
| InChI Key | IDPDCBWKAQHWIS-QGZVFWFLSA-N |
| Popularity | 0 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 | 3.40 |
| Atomic LogP (AlogP) | 3.12 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8711 | 87.11% |
| Caco-2 | + | 0.5894 | 58.94% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7024 | 70.24% |
| OATP2B1 inhibitior | - | 0.5848 | 58.48% |
| OATP1B1 inhibitior | + | 0.9256 | 92.56% |
| OATP1B3 inhibitior | + | 0.9317 | 93.17% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.6065 | 60.65% |
| P-glycoprotein inhibitior | - | 0.7620 | 76.20% |
| P-glycoprotein substrate | - | 0.8848 | 88.48% |
| CYP3A4 substrate | + | 0.5283 | 52.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8136 | 81.36% |
| CYP3A4 inhibition | - | 0.8799 | 87.99% |
| CYP2C9 inhibition | - | 0.7351 | 73.51% |
| CYP2C19 inhibition | - | 0.8430 | 84.30% |
| CYP2D6 inhibition | - | 0.8323 | 83.23% |
| CYP1A2 inhibition | - | 0.7800 | 78.00% |
| CYP2C8 inhibition | - | 0.7794 | 77.94% |
| CYP inhibitory promiscuity | - | 0.9388 | 93.88% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5409 | 54.09% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | + | 0.6116 | 61.16% |
| Skin irritation | - | 0.5342 | 53.42% |
| Skin corrosion | - | 0.9561 | 95.61% |
| Ames mutagenesis | + | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7689 | 76.89% |
| Micronuclear | + | 0.8059 | 80.59% |
| Hepatotoxicity | + | 0.5033 | 50.33% |
| skin sensitisation | - | 0.7863 | 78.63% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.8517 | 85.17% |
| Acute Oral Toxicity (c) | III | 0.3762 | 37.62% |
| Estrogen receptor binding | + | 0.7732 | 77.32% |
| Androgen receptor binding | + | 0.6527 | 65.27% |
| Thyroid receptor binding | - | 0.5226 | 52.26% |
| Glucocorticoid receptor binding | - | 0.5463 | 54.63% |
| Aromatase binding | + | 0.5835 | 58.35% |
| PPAR gamma | + | 0.8647 | 86.47% |
| Honey bee toxicity | - | 0.8720 | 87.20% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.7058 | 70.58% |
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 | 99.24% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.99% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.66% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.25% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.95% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.04% | 94.45% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 87.95% | 85.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.35% | 94.00% |
| CHEMBL240 | Q12809 | HERG | 84.90% | 89.76% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.36% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.52% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.12% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.50% | 99.15% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.69% | 94.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.63% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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