Preussomerin G
| Internal ID | 92a95bba-c6bc-47b0-abee-e822cfb671b2 |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | (1S,2R,4S,12R)-7-hydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),13,16(23),17,19-heptaene-5,15-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H10O7/c21-9-6-7-19-14-8(9)2-1-3-11(14)26-20(27-19)15-12(25-19)5-4-10(22)13(15)16(23)17-18(20)24-17/h1-7,17-18,22H/t17-,18-,19-,20+/m1/s1 |
| InChI Key | YMTRIUFFDHMDKK-WTGUMLROSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C20H10O7 |
| Molecular Weight | 362.30 g/mol |
| Exact Mass | 362.04265265 g/mol |
| Topological Polar Surface Area (TPSA) | 94.60 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.92 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| SCHEMBL4726592 |
| CHEMBL3963585 |
| (1S,2R,4S,12R)-7-hydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),13,16(23),17,19-heptaene-5,15-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9492 | 94.92% |
| Caco-2 | - | 0.6971 | 69.71% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6765 | 67.65% |
| OATP2B1 inhibitior | - | 0.7230 | 72.30% |
| OATP1B1 inhibitior | + | 0.8909 | 89.09% |
| OATP1B3 inhibitior | + | 0.9612 | 96.12% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7225 | 72.25% |
| P-glycoprotein inhibitior | - | 0.6443 | 64.43% |
| P-glycoprotein substrate | - | 0.7637 | 76.37% |
| CYP3A4 substrate | + | 0.6175 | 61.75% |
| CYP2C9 substrate | - | 0.8014 | 80.14% |
| CYP2D6 substrate | - | 0.8581 | 85.81% |
| CYP3A4 inhibition | - | 0.7020 | 70.20% |
| CYP2C9 inhibition | - | 0.8080 | 80.80% |
| CYP2C19 inhibition | - | 0.7727 | 77.27% |
| CYP2D6 inhibition | - | 0.9047 | 90.47% |
| CYP1A2 inhibition | - | 0.9485 | 94.85% |
| CYP2C8 inhibition | - | 0.5861 | 58.61% |
| CYP inhibitory promiscuity | - | 0.9273 | 92.73% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5708 | 57.08% |
| Eye corrosion | - | 0.9772 | 97.72% |
| Eye irritation | + | 0.5342 | 53.42% |
| Skin irritation | + | 0.5074 | 50.74% |
| Skin corrosion | - | 0.9467 | 94.67% |
| Ames mutagenesis | + | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8253 | 82.53% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7002 | 70.02% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.8889 | 88.89% |
| Acute Oral Toxicity (c) | II | 0.6238 | 62.38% |
| Estrogen receptor binding | + | 0.8135 | 81.35% |
| Androgen receptor binding | + | 0.7471 | 74.71% |
| Thyroid receptor binding | - | 0.5525 | 55.25% |
| Glucocorticoid receptor binding | + | 0.6820 | 68.20% |
| Aromatase binding | + | 0.5440 | 54.40% |
| PPAR gamma | + | 0.8403 | 84.03% |
| Honey bee toxicity | - | 0.8831 | 88.31% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9667 | 96.67% |
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 | 97.72% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.09% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.82% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.02% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.57% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.43% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.69% | 93.40% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.55% | 99.15% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.34% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.57% | 94.73% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.11% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10316560 |
| LOTUS | LTS0169175 |
| wikiData | Q77504250 |