Palmarumycin C12
| Internal ID | 7300f763-3ba2-4347-8e9d-18e10f51acb3 |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | (1'aS,7'S,7'aS)-spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,2'-7,7a-dihydro-1aH-naphtho[2,3-b]oxirene]-3',6',7'-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H14O6/c21-10-7-8-11(22)16-15(10)17(23)18-19(24-18)20(16)25-12-5-1-3-9-4-2-6-13(26-20)14(9)12/h1-8,17-19,21-23H/t17-,18-,19-/m0/s1 |
| InChI Key | YUSPOKSZSCPJJV-FHWLQOOXSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C20H14O6 |
| Molecular Weight | 350.30 g/mol |
| Exact Mass | 350.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 91.70 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.69 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| (1'As,7'S,7'aS)-spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,2'-7,7a-dihydro-1aH-naphtho[2,3-b]oxirene]-3',6',7'-triol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7809 | 78.09% |
| Caco-2 | - | 0.7313 | 73.13% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4838 | 48.38% |
| OATP2B1 inhibitior | - | 0.5771 | 57.71% |
| OATP1B1 inhibitior | + | 0.9265 | 92.65% |
| OATP1B3 inhibitior | + | 0.8852 | 88.52% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6092 | 60.92% |
| P-glycoprotein inhibitior | - | 0.6789 | 67.89% |
| P-glycoprotein substrate | - | 0.8840 | 88.40% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.7965 | 79.65% |
| CYP2D6 substrate | - | 0.7343 | 73.43% |
| CYP3A4 inhibition | - | 0.7342 | 73.42% |
| CYP2C9 inhibition | - | 0.7705 | 77.05% |
| CYP2C19 inhibition | - | 0.6580 | 65.80% |
| CYP2D6 inhibition | - | 0.8692 | 86.92% |
| CYP1A2 inhibition | - | 0.8164 | 81.64% |
| CYP2C8 inhibition | - | 0.6422 | 64.22% |
| CYP inhibitory promiscuity | - | 0.8066 | 80.66% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6521 | 65.21% |
| Eye corrosion | - | 0.9834 | 98.34% |
| Eye irritation | + | 0.7562 | 75.62% |
| Skin irritation | - | 0.5110 | 51.10% |
| Skin corrosion | - | 0.9382 | 93.82% |
| Ames mutagenesis | + | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7188 | 71.88% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7343 | 73.43% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.7481 | 74.81% |
| Acute Oral Toxicity (c) | III | 0.4321 | 43.21% |
| Estrogen receptor binding | + | 0.6817 | 68.17% |
| Androgen receptor binding | + | 0.6289 | 62.89% |
| Thyroid receptor binding | + | 0.7415 | 74.15% |
| Glucocorticoid receptor binding | + | 0.7412 | 74.12% |
| Aromatase binding | + | 0.6494 | 64.94% |
| PPAR gamma | + | 0.8352 | 83.52% |
| Honey bee toxicity | - | 0.8552 | 85.52% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8199 | 81.99% |
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 | 99.07% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.63% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.48% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.09% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.30% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.74% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.29% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10360496 |
| LOTUS | LTS0149684 |
| wikiData | Q75056853 |