Mesuagenin C
| Internal ID | 9fcf631c-a9f8-4390-9625-9a95a98a0745 |
| Taxonomy | Phenylpropanoids and polyketides > Neoflavonoids > Prenylated neoflavonoids |
| IUPAC Name | 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-8-(2-methylpropanoyl)-4-phenylchromen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H32O5/c1-17(2)10-9-11-19(5)14-15-21-27(32)24-22(20-12-7-6-8-13-20)16-23(30)34-29(24)25(28(21)33)26(31)18(3)4/h6-8,10,12-14,16,18,32-33H,9,11,15H2,1-5H3/b19-14+ |
| InChI Key | UUCAKUXYHNRXRO-XMHGGMMESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H32O5 |
| Molecular Weight | 460.60 g/mol |
| Exact Mass | 460.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 6.95 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| CHEMBL1277589 |
| BDBM50330756 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9727 | 97.27% |
| Caco-2 | - | 0.6525 | 65.25% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7611 | 76.11% |
| OATP2B1 inhibitior | - | 0.5756 | 57.56% |
| OATP1B1 inhibitior | + | 0.8416 | 84.16% |
| OATP1B3 inhibitior | - | 0.2152 | 21.52% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9755 | 97.55% |
| P-glycoprotein inhibitior | + | 0.8961 | 89.61% |
| P-glycoprotein substrate | - | 0.6964 | 69.64% |
| CYP3A4 substrate | + | 0.5594 | 55.94% |
| CYP2C9 substrate | + | 0.8742 | 87.42% |
| CYP2D6 substrate | - | 0.8673 | 86.73% |
| CYP3A4 inhibition | - | 0.5713 | 57.13% |
| CYP2C9 inhibition | + | 0.5288 | 52.88% |
| CYP2C19 inhibition | + | 0.5076 | 50.76% |
| CYP2D6 inhibition | - | 0.8682 | 86.82% |
| CYP1A2 inhibition | + | 0.7132 | 71.32% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7509 | 75.09% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9391 | 93.91% |
| Skin irritation | - | 0.7599 | 75.99% |
| Skin corrosion | - | 0.9385 | 93.85% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8431 | 84.31% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5791 | 57.91% |
| skin sensitisation | - | 0.7858 | 78.58% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7915 | 79.15% |
| Acute Oral Toxicity (c) | III | 0.3449 | 34.49% |
| Estrogen receptor binding | + | 0.8339 | 83.39% |
| Androgen receptor binding | + | 0.8215 | 82.15% |
| Thyroid receptor binding | + | 0.5806 | 58.06% |
| Glucocorticoid receptor binding | + | 0.8144 | 81.44% |
| Aromatase binding | + | 0.7000 | 70.00% |
| PPAR gamma | + | 0.8042 | 80.42% |
| Honey bee toxicity | - | 0.8297 | 82.97% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.47% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.47% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.61% | 94.73% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.18% | 92.08% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.75% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.47% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.16% | 86.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.99% | 89.34% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.90% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.75% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.66% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.50% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.80% | 97.21% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.73% | 99.15% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.75% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.50% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.11% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 52943130 |
| LOTUS | LTS0065457 |
| wikiData | Q105279234 |