Palmidin A
| Internal ID | 42c5064f-9d19-488f-8efc-2ac5b9cc942c |
| Taxonomy | Benzenoids > Anthracenes |
| IUPAC Name | 10-[4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one |
| SMILES (Canonical) | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)CO)C=C(C=C3O)O |
| SMILES (Isomeric) | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)CO)C=C(C=C3O)O |
| InChI | InChI=1S/C30H22O8/c1-12-5-16-24(18-9-14(32)10-22(36)28(18)30(38)26(16)20(34)6-12)23-15-3-2-4-19(33)25(15)29(37)27-17(23)7-13(11-31)8-21(27)35/h2-10,23-24,31-36H,11H2,1H3 |
| InChI Key | DJTVMANCSQLMCX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H22O8 |
| Molecular Weight | 510.50 g/mol |
| Exact Mass | 510.13146766 g/mol |
| Topological Polar Surface Area (TPSA) | 156.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.07 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 2 |
| UNII-RF802M0XYX |
| RF802M0XYX |
| 17062-55-4 |
| (9,9'-Bianthracene)-10,10'(9H,9'H)-dione, 2,4,4',5,5'-pentahydroxy-2'-(hydroxymethyl)-7-methyl- |
| Aloeemodin-emodin bianthrone |
| CHEBI:177506 |
| DTXSID101318495 |
| 10-[4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one |
| Q27288091 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9695 | 96.95% |
| Caco-2 | - | 0.6977 | 69.77% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8323 | 83.23% |
| OATP2B1 inhibitior | + | 0.5677 | 56.77% |
| OATP1B1 inhibitior | + | 0.7699 | 76.99% |
| OATP1B3 inhibitior | + | 0.9190 | 91.90% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7735 | 77.35% |
| P-glycoprotein inhibitior | - | 0.5867 | 58.67% |
| P-glycoprotein substrate | - | 0.8177 | 81.77% |
| CYP3A4 substrate | + | 0.5791 | 57.91% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8341 | 83.41% |
| CYP3A4 inhibition | - | 0.5122 | 51.22% |
| CYP2C9 inhibition | + | 0.7273 | 72.73% |
| CYP2C19 inhibition | - | 0.5209 | 52.09% |
| CYP2D6 inhibition | - | 0.7856 | 78.56% |
| CYP1A2 inhibition | + | 0.7561 | 75.61% |
| CYP2C8 inhibition | + | 0.5461 | 54.61% |
| CYP inhibitory promiscuity | + | 0.6276 | 62.76% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8375 | 83.75% |
| Carcinogenicity (trinary) | Non-required | 0.7057 | 70.57% |
| Eye corrosion | - | 0.9934 | 99.34% |
| Eye irritation | - | 0.6887 | 68.87% |
| Skin irritation | - | 0.6792 | 67.92% |
| Skin corrosion | - | 0.9341 | 93.41% |
| Ames mutagenesis | + | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7864 | 78.64% |
| Micronuclear | + | 0.6159 | 61.59% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8856 | 88.56% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5839 | 58.39% |
| Acute Oral Toxicity (c) | III | 0.4758 | 47.58% |
| Estrogen receptor binding | + | 0.8185 | 81.85% |
| Androgen receptor binding | + | 0.7467 | 74.67% |
| Thyroid receptor binding | - | 0.6455 | 64.55% |
| Glucocorticoid receptor binding | + | 0.8261 | 82.61% |
| Aromatase binding | - | 0.5870 | 58.70% |
| PPAR gamma | + | 0.8037 | 80.37% |
| Honey bee toxicity | - | 0.8931 | 89.31% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9601 | 96.01% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.68% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.16% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.73% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.01% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.93% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.63% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.05% | 99.15% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.58% | 96.95% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 85.55% | 96.12% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.89% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.99% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.46% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.00% | 86.33% |
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compound!
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