Phelligridin G
| Internal ID | b9ed3c3a-3dad-4ec3-992e-157c25bbc05d |
| Taxonomy | Phenylpropanoids and polyketides > Isocoumarins and derivatives |
| IUPAC Name | 3-[5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-5',6'-dihydroxy-3-oxospiro[furan-2,1'-indene]-2'-yl]-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H18O12/c33-20-4-2-13(5-21(20)34)1-3-15-8-28(39)32(44-15)18-11-25(38)22(35)7-14(18)6-19(32)26-12-27-29(31(41)42-26)16-9-23(36)24(37)10-17(16)30(40)43-27/h1-12,33-38H/b3-1+ |
| InChI Key | FNYDGJUOSXPBRL-HNQUOIGGSA-N |
| Popularity | 13 references in papers |
| Molecular Formula | C32H18O12 |
| Molecular Weight | 594.50 g/mol |
| Exact Mass | 594.07982601 g/mol |
| Topological Polar Surface Area (TPSA) | 200.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 4.08 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 3 |
| CHEBI:66745 |
| CHEMBL391772 |
| Q27135368 |
| 3-[5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-5',6'-dihydroxy-3-oxospiro[furan-2,1'-indene]-2'-yl]-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione |
| 3-{5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-5',6'-dihydroxy-3-oxo-3H-spiro[furan-2,1'-inden]-2'-yl}-8,9-dihydroxy-1H,6H-pyrano[4,3-c]isochromene-1,6-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9672 | 96.72% |
| Caco-2 | - | 0.9022 | 90.22% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7984 | 79.84% |
| OATP2B1 inhibitior | - | 0.5652 | 56.52% |
| OATP1B1 inhibitior | + | 0.8966 | 89.66% |
| OATP1B3 inhibitior | + | 0.9545 | 95.45% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7998 | 79.98% |
| P-glycoprotein inhibitior | + | 0.6836 | 68.36% |
| P-glycoprotein substrate | - | 0.5671 | 56.71% |
| CYP3A4 substrate | + | 0.6491 | 64.91% |
| CYP2C9 substrate | - | 0.5920 | 59.20% |
| CYP2D6 substrate | - | 0.8738 | 87.38% |
| CYP3A4 inhibition | - | 0.5178 | 51.78% |
| CYP2C9 inhibition | + | 0.8521 | 85.21% |
| CYP2C19 inhibition | + | 0.5778 | 57.78% |
| CYP2D6 inhibition | - | 0.9206 | 92.06% |
| CYP1A2 inhibition | - | 0.8513 | 85.13% |
| CYP2C8 inhibition | + | 0.5992 | 59.92% |
| CYP inhibitory promiscuity | - | 0.5589 | 55.89% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4272 | 42.72% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.7776 | 77.76% |
| Skin irritation | - | 0.6139 | 61.39% |
| Skin corrosion | - | 0.9240 | 92.40% |
| Ames mutagenesis | + | 0.5436 | 54.36% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6878 | 68.78% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7549 | 75.49% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.8606 | 86.06% |
| Acute Oral Toxicity (c) | II | 0.3592 | 35.92% |
| Estrogen receptor binding | + | 0.8055 | 80.55% |
| Androgen receptor binding | + | 0.8840 | 88.40% |
| Thyroid receptor binding | + | 0.5848 | 58.48% |
| Glucocorticoid receptor binding | + | 0.7511 | 75.11% |
| Aromatase binding | + | 0.5194 | 51.94% |
| PPAR gamma | + | 0.7106 | 71.06% |
| Honey bee toxicity | - | 0.7320 | 73.20% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9925 | 99.25% |
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 | 99.93% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.76% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.89% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.10% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.36% | 94.45% |
| CHEMBL3194 | P02766 | Transthyretin | 91.61% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.47% | 99.15% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 89.05% | 80.78% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.86% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.79% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.67% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.09% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.79% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.61% | 99.23% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.47% | 90.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11444732 |
| LOTUS | LTS0051214 |
| wikiData | Q27135368 |