Ganbajunin A
| Internal ID | f224aa2d-61ee-496d-bc22-c367dac9773f |
| Taxonomy | Benzenoids > Phenol esters |
| IUPAC Name | [4-[2-methoxy-3,6-dioxo-5-(2-phenylacetyl)oxy-4-[4-(2-phenylacetyl)oxyphenyl]cyclohexa-1,4-dien-1-yl]phenyl] 2-phenylacetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C43H32O9/c1-49-42-38(31-17-21-33(22-18-31)50-35(44)25-28-11-5-2-6-12-28)41(48)43(52-37(46)27-30-15-9-4-10-16-30)39(40(42)47)32-19-23-34(24-20-32)51-36(45)26-29-13-7-3-8-14-29/h2-24H,25-27H2,1H3 |
| InChI Key | RTONZZNCUQSUBC-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C43H32O9 |
| Molecular Weight | 692.70 g/mol |
| Exact Mass | 692.20463259 g/mol |
| Topological Polar Surface Area (TPSA) | 122.00 Ų |
| XlogP | 7.70 |
| Atomic LogP (AlogP) | 6.69 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 12 |
| [4-[2-methoxy-3,6-dioxo-5-(2-phenylacetyl)oxy-4-[4-(2-phenylacetyl)oxyphenyl]cyclohexa-1,4-dien-1-yl]phenyl] 2-phenylacetate |
| (4-(2-methoxy-3,6-dioxo-5-(2-phenylacetyl)oxy-4-(4-(2-phenylacetyl)oxyphenyl)cyclohexa-1,4-dien-1-yl)phenyl) 2-phenylacetate |
| 4-(2-methoxy-3,6-dioxo-5-((2-phenylacetyl)oxy)-4-(4-((2-phenylacetyl)oxy)phenyl)cyclohexa-1,4-dien-1-yl)phenyl 2-phenylacetic acid |
| 4-{2-methoxy-3,6-dioxo-5-[(2-phenylacetyl)oxy]-4-{4-[(2-phenylacetyl)oxy]phenyl}cyclohexa-1,4-dien-1-yl}phenyl 2-phenylacetic acid |
| RefChem:142373 |
| 401813-40-9 |
| CHEBI:213114 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | - | 0.8305 | 83.05% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8753 | 87.53% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.9417 | 94.17% |
| OATP1B3 inhibitior | + | 0.9494 | 94.94% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9724 | 97.24% |
| P-glycoprotein inhibitior | + | 0.9008 | 90.08% |
| P-glycoprotein substrate | - | 0.9387 | 93.87% |
| CYP3A4 substrate | - | 0.5113 | 51.13% |
| CYP2C9 substrate | - | 0.7723 | 77.23% |
| CYP2D6 substrate | - | 0.8418 | 84.18% |
| CYP3A4 inhibition | - | 0.8012 | 80.12% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | + | 0.6669 | 66.69% |
| CYP2D6 inhibition | - | 0.9049 | 90.49% |
| CYP1A2 inhibition | + | 0.5055 | 50.55% |
| CYP2C8 inhibition | - | 0.6013 | 60.13% |
| CYP inhibitory promiscuity | + | 0.7659 | 76.59% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7068 | 70.68% |
| Carcinogenicity (trinary) | Non-required | 0.4737 | 47.37% |
| Eye corrosion | - | 0.9833 | 98.33% |
| Eye irritation | - | 0.8757 | 87.57% |
| Skin irritation | - | 0.8483 | 84.83% |
| Skin corrosion | - | 0.9783 | 97.83% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8435 | 84.35% |
| Micronuclear | + | 0.7277 | 72.77% |
| Hepatotoxicity | + | 0.5858 | 58.58% |
| skin sensitisation | - | 0.8231 | 82.31% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.5792 | 57.92% |
| Acute Oral Toxicity (c) | III | 0.4613 | 46.13% |
| Estrogen receptor binding | + | 0.8079 | 80.79% |
| Androgen receptor binding | + | 0.8611 | 86.11% |
| Thyroid receptor binding | - | 0.4943 | 49.43% |
| Glucocorticoid receptor binding | + | 0.7977 | 79.77% |
| Aromatase binding | - | 0.5595 | 55.95% |
| PPAR gamma | + | 0.7345 | 73.45% |
| Honey bee toxicity | - | 0.8570 | 85.70% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9923 | 99.23% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.80% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.91% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.74% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.09% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.38% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.15% | 95.50% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.11% | 93.31% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 85.50% | 92.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.07% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.40% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 101157243 |
| LOTUS | LTS0156000 |
| wikiData | Q77559740 |