Palmaerin D
| Internal ID | 760dc933-4c44-4518-95dd-abc16e7bf4c0 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | (3R)-5-bromo-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one |
| SMILES (Canonical) | CC1CC2=C(C(=CC(=C2Br)O)O)C(=O)O1 |
| SMILES (Isomeric) | C[C@@H]1CC2=C(C(=CC(=C2Br)O)O)C(=O)O1 |
| InChI | InChI=1S/C10H9BrO4/c1-4-2-5-8(10(14)15-4)6(12)3-7(13)9(5)11/h3-4,12-13H,2H2,1H3/t4-/m1/s1 |
| InChI Key | NRQHNWQOZLVWOB-SCSAIBSYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H9BrO4 |
| Molecular Weight | 273.08 g/mol |
| Exact Mass | 271.96842 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 1.96 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9201 | 92.01% |
| Caco-2 | + | 0.6600 | 66.00% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.5386 | 53.86% |
| OATP2B1 inhibitior | - | 0.8561 | 85.61% |
| OATP1B1 inhibitior | + | 0.9171 | 91.71% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9672 | 96.72% |
| P-glycoprotein inhibitior | - | 0.9526 | 95.26% |
| P-glycoprotein substrate | - | 0.9231 | 92.31% |
| CYP3A4 substrate | - | 0.5605 | 56.05% |
| CYP2C9 substrate | + | 0.6178 | 61.78% |
| CYP2D6 substrate | - | 0.8460 | 84.60% |
| CYP3A4 inhibition | + | 0.7571 | 75.71% |
| CYP2C9 inhibition | + | 0.7379 | 73.79% |
| CYP2C19 inhibition | - | 0.8585 | 85.85% |
| CYP2D6 inhibition | - | 0.8174 | 81.74% |
| CYP1A2 inhibition | - | 0.5955 | 59.55% |
| CYP2C8 inhibition | - | 0.9095 | 90.95% |
| CYP inhibitory promiscuity | - | 0.5441 | 54.41% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8891 | 88.91% |
| Carcinogenicity (trinary) | Danger | 0.4624 | 46.24% |
| Eye corrosion | - | 0.9721 | 97.21% |
| Eye irritation | + | 0.9680 | 96.80% |
| Skin irritation | - | 0.6160 | 61.60% |
| Skin corrosion | - | 0.9325 | 93.25% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6480 | 64.80% |
| Micronuclear | + | 0.6907 | 69.07% |
| Hepatotoxicity | + | 0.8086 | 80.86% |
| skin sensitisation | - | 0.7749 | 77.49% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6549 | 65.49% |
| Acute Oral Toxicity (c) | I | 0.4443 | 44.43% |
| Estrogen receptor binding | + | 0.7711 | 77.11% |
| Androgen receptor binding | + | 0.6428 | 64.28% |
| Thyroid receptor binding | - | 0.6352 | 63.52% |
| Glucocorticoid receptor binding | + | 0.6697 | 66.97% |
| Aromatase binding | - | 0.8074 | 80.74% |
| PPAR gamma | - | 0.6416 | 64.16% |
| Honey bee toxicity | - | 0.9232 | 92.32% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9671 | 96.71% |
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 | 98.30% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.80% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.69% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.63% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.67% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.63% | 99.23% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.51% | 93.40% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.79% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.95% | 86.33% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.22% | 85.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.76% | 98.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.16% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 72376064 |
| LOTUS | LTS0226957 |
| wikiData | Q77500342 |