Ganbajunin D
| Internal ID | 9e1b8361-9631-4abb-a948-a9a2a32efa2d |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids |
| IUPAC Name | [2,4-dihydroxy-3,6-bis(4-hydroxyphenyl)-5-(2-phenylacetyl)oxycyclohexa-2,5-dien-1-yl] 2-phenylacetate |
| SMILES (Canonical) | C1=CC=C(C=C1)CC(=O)OC2C(=C(C(C(=C2O)C3=CC=C(C=C3)O)O)OC(=O)CC4=CC=CC=C4)C5=CC=C(C=C5)O |
| SMILES (Isomeric) | C1=CC=C(C=C1)CC(=O)OC2C(=C(C(C(=C2O)C3=CC=C(C=C3)O)O)OC(=O)CC4=CC=CC=C4)C5=CC=C(C=C5)O |
| InChI | InChI=1S/C34H28O8/c35-25-15-11-23(12-16-25)29-31(39)33(41-27(37)19-21-7-3-1-4-8-21)30(24-13-17-26(36)18-14-24)34(32(29)40)42-28(38)20-22-9-5-2-6-10-22/h1-18,31,34-36,39-40H,19-20H2 |
| InChI Key | LFIMSBYLXLAVRC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H28O8 |
| Molecular Weight | 564.60 g/mol |
| Exact Mass | 564.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 5.09 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9461 | 94.61% |
| Caco-2 | - | 0.8766 | 87.66% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7683 | 76.83% |
| OATP2B1 inhibitior | - | 0.5612 | 56.12% |
| OATP1B1 inhibitior | + | 0.8899 | 88.99% |
| OATP1B3 inhibitior | + | 0.8289 | 82.89% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9338 | 93.38% |
| BSEP inhibitior | + | 0.9040 | 90.40% |
| P-glycoprotein inhibitior | + | 0.8227 | 82.27% |
| P-glycoprotein substrate | - | 0.8333 | 83.33% |
| CYP3A4 substrate | + | 0.5430 | 54.30% |
| CYP2C9 substrate | - | 0.5936 | 59.36% |
| CYP2D6 substrate | - | 0.8006 | 80.06% |
| CYP3A4 inhibition | - | 0.8501 | 85.01% |
| CYP2C9 inhibition | + | 0.5232 | 52.32% |
| CYP2C19 inhibition | - | 0.7510 | 75.10% |
| CYP2D6 inhibition | - | 0.9206 | 92.06% |
| CYP1A2 inhibition | - | 0.7765 | 77.65% |
| CYP2C8 inhibition | + | 0.8324 | 83.24% |
| CYP inhibitory promiscuity | + | 0.6132 | 61.32% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7847 | 78.47% |
| Carcinogenicity (trinary) | Non-required | 0.5534 | 55.34% |
| Eye corrosion | - | 0.9940 | 99.40% |
| Eye irritation | - | 0.7580 | 75.80% |
| Skin irritation | - | 0.7768 | 77.68% |
| Skin corrosion | - | 0.9640 | 96.40% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3621 | 36.21% |
| Micronuclear | + | 0.7418 | 74.18% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.5691 | 56.91% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.6769 | 67.69% |
| Acute Oral Toxicity (c) | III | 0.5379 | 53.79% |
| Estrogen receptor binding | + | 0.8364 | 83.64% |
| Androgen receptor binding | + | 0.7962 | 79.62% |
| Thyroid receptor binding | + | 0.5614 | 56.14% |
| Glucocorticoid receptor binding | + | 0.5522 | 55.22% |
| Aromatase binding | - | 0.6925 | 69.25% |
| PPAR gamma | + | 0.7378 | 73.78% |
| Honey bee toxicity | - | 0.7627 | 76.27% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5355 | 53.55% |
| Fish aquatic toxicity | + | 0.9931 | 99.31% |
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 | 96.74% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.65% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.64% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.61% | 94.62% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 91.66% | 91.71% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 90.78% | 97.53% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.39% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.13% | 91.11% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 87.61% | 94.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.50% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.99% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.62% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.45% | 95.56% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 81.96% | 92.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139583331 |
| LOTUS | LTS0092483 |
| wikiData | Q75059144 |