Gangaleoidin
| Internal ID | 60c24b31-3215-40c6-916d-6b8960bf6366 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | methyl 8,10-dichloro-9-hydroxy-3-methoxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H14Cl2O7/c1-6-11-16(13(20)14(21)12(6)19)27-15-7(2)10(17(22)25-4)8(24-3)5-9(15)26-18(11)23/h5,21H,1-4H3 |
| InChI Key | RPHAAJGBADUATP-UHFFFAOYSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C18H14Cl2O7 |
| Molecular Weight | 413.20 g/mol |
| Exact Mass | 412.0116582 g/mol |
| Topological Polar Surface Area (TPSA) | 91.30 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.44 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 55365-63-4 |
| CHEMBL1491099 |
| KBio3_001118 |
| Spectrum_000214 |
| SpecPlus_000288 |
| Spectrum2_000294 |
| Spectrum3_000159 |
| Spectrum4_000939 |
| Spectrum5_001630 |
| BSPBio_001898 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9771 | 97.71% |
| Caco-2 | + | 0.7189 | 71.89% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4488 | 44.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.7740 | 77.40% |
| OATP1B3 inhibitior | - | 0.5699 | 56.99% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7310 | 73.10% |
| P-glycoprotein inhibitior | - | 0.7065 | 70.65% |
| P-glycoprotein substrate | - | 0.8131 | 81.31% |
| CYP3A4 substrate | + | 0.6399 | 63.99% |
| CYP2C9 substrate | - | 0.8067 | 80.67% |
| CYP2D6 substrate | - | 0.8600 | 86.00% |
| CYP3A4 inhibition | - | 0.7107 | 71.07% |
| CYP2C9 inhibition | - | 0.8399 | 83.99% |
| CYP2C19 inhibition | - | 0.8443 | 84.43% |
| CYP2D6 inhibition | - | 0.9105 | 91.05% |
| CYP1A2 inhibition | - | 0.7618 | 76.18% |
| CYP2C8 inhibition | + | 0.7988 | 79.88% |
| CYP inhibitory promiscuity | - | 0.8105 | 81.05% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Danger | 0.6557 | 65.57% |
| Eye corrosion | - | 0.9812 | 98.12% |
| Eye irritation | - | 0.5000 | 50.00% |
| Skin irritation | - | 0.7192 | 71.92% |
| Skin corrosion | - | 0.9526 | 95.26% |
| Ames mutagenesis | - | 0.6754 | 67.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6050 | 60.50% |
| Micronuclear | + | 0.7174 | 71.74% |
| Hepatotoxicity | + | 0.6052 | 60.52% |
| skin sensitisation | - | 0.8718 | 87.18% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6052 | 60.52% |
| Acute Oral Toxicity (c) | II | 0.4694 | 46.94% |
| Estrogen receptor binding | + | 0.8915 | 89.15% |
| Androgen receptor binding | - | 0.5081 | 50.81% |
| Thyroid receptor binding | - | 0.5330 | 53.30% |
| Glucocorticoid receptor binding | + | 0.6964 | 69.64% |
| Aromatase binding | + | 0.6567 | 65.67% |
| PPAR gamma | + | 0.7814 | 78.14% |
| Honey bee toxicity | - | 0.9223 | 92.23% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9900 | 99.00% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.51% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.35% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.83% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.79% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.69% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.07% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.16% | 98.95% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.07% | 94.42% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.17% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.05% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.34% | 95.50% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.86% | 96.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.73% | 91.07% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.10% | 90.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 4565183 |
| LOTUS | LTS0111192 |
| wikiData | Q27185962 |