Ganbajunin C
| Internal ID | 1dcb61c2-02f5-46ff-99b6-7d739218f411 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls |
| IUPAC Name | [4-[2,3,5,6-tetrahydroxy-4-[4-(2-phenylacetyl)oxyphenyl]phenyl]phenyl] 2-phenylacetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H26O8/c35-27(19-21-7-3-1-4-8-21)41-25-15-11-23(12-16-25)29-31(37)33(39)30(34(40)32(29)38)24-13-17-26(18-14-24)42-28(36)20-22-9-5-2-6-10-22/h1-18,37-40H,19-20H2 |
| InChI Key | CJQAGKRKLMMDBF-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C34H26O8 |
| Molecular Weight | 562.60 g/mol |
| Exact Mass | 562.16276778 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 6.14 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8327 | 83.27% |
| Caco-2 | - | 0.8592 | 85.92% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7939 | 79.39% |
| OATP2B1 inhibitior | + | 0.5759 | 57.59% |
| OATP1B1 inhibitior | + | 0.9121 | 91.21% |
| OATP1B3 inhibitior | + | 0.8256 | 82.56% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9197 | 91.97% |
| P-glycoprotein inhibitior | + | 0.7332 | 73.32% |
| P-glycoprotein substrate | - | 0.9717 | 97.17% |
| CYP3A4 substrate | - | 0.5482 | 54.82% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.7962 | 79.62% |
| CYP3A4 inhibition | - | 0.8151 | 81.51% |
| CYP2C9 inhibition | - | 0.7419 | 74.19% |
| CYP2C19 inhibition | - | 0.9189 | 91.89% |
| CYP2D6 inhibition | - | 0.9204 | 92.04% |
| CYP1A2 inhibition | - | 0.8059 | 80.59% |
| CYP2C8 inhibition | + | 0.8160 | 81.60% |
| CYP inhibitory promiscuity | - | 0.8045 | 80.45% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8297 | 82.97% |
| Carcinogenicity (trinary) | Non-required | 0.6898 | 68.98% |
| Eye corrosion | - | 0.9948 | 99.48% |
| Eye irritation | - | 0.7195 | 71.95% |
| Skin irritation | - | 0.7228 | 72.28% |
| Skin corrosion | - | 0.9397 | 93.97% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4249 | 42.49% |
| Micronuclear | + | 0.7659 | 76.59% |
| Hepatotoxicity | + | 0.5306 | 53.06% |
| skin sensitisation | - | 0.7186 | 71.86% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7329 | 73.29% |
| Acute Oral Toxicity (c) | III | 0.7749 | 77.49% |
| Estrogen receptor binding | + | 0.8368 | 83.68% |
| Androgen receptor binding | + | 0.8486 | 84.86% |
| Thyroid receptor binding | - | 0.5330 | 53.30% |
| Glucocorticoid receptor binding | + | 0.6744 | 67.44% |
| Aromatase binding | - | 0.5051 | 50.51% |
| PPAR gamma | + | 0.7769 | 77.69% |
| Honey bee toxicity | - | 0.9054 | 90.54% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9845 | 98.45% |
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 | 95.57% | 98.95% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 93.11% | 91.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.29% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.81% | 95.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.65% | 94.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.43% | 96.09% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 90.01% | 92.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.71% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.41% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.12% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.89% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.49% | 99.15% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 86.29% | 95.64% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.06% | 86.92% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.79% | 94.00% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 81.20% | 93.81% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101157244 |
| LOTUS | LTS0004833 |
| wikiData | Q75064545 |