Citreaglycon A
| Internal ID | e92112f5-e1bc-46aa-9d97-16a365f87d31 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 3,15,22,26-tetrahydroxy-7-methoxy-7-methyl-5,24-dioxo-6,17-dioxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2,4(9),10,15,18(23),19,21,25-nonaene-21-carboxylic acid |
| SMILES (Canonical) | CC1(CC2=C(C(=C3C(=C2)CCC4=C3C(=C5C(=C4O)OC6=C(C5=O)C(=C(C=C6)C(=O)O)O)O)O)C(=O)O1)OC |
| SMILES (Isomeric) | CC1(CC2=C(C(=C3C(=C2)CCC4=C3C(=C5C(=C4O)OC6=C(C5=O)C(=C(C=C6)C(=O)O)O)O)O)C(=O)O1)OC |
| InChI | InChI=1S/C27H20O11/c1-27(36-2)8-10-7-9-3-4-11-16(14(9)21(30)15(10)26(35)38-27)22(31)18-23(32)17-13(37-24(18)20(11)29)6-5-12(19(17)28)25(33)34/h5-7,28-31H,3-4,8H2,1-2H3,(H,33,34) |
| InChI Key | SGMVNYNOSSVWEJ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H20O11 |
| Molecular Weight | 520.40 g/mol |
| Exact Mass | 520.10056145 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 3.31 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| 1548899-50-8 |
| 3,15,22,26-tetrahydroxy-7-methoxy-7-methyl-5,24-dioxo-6,17-dioxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2,4(9),10,15,18(23),19,21,25-nonaene-21-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6372 | 63.72% |
| Caco-2 | - | 0.8525 | 85.25% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6671 | 66.71% |
| OATP2B1 inhibitior | - | 0.5632 | 56.32% |
| OATP1B1 inhibitior | + | 0.8518 | 85.18% |
| OATP1B3 inhibitior | + | 0.8987 | 89.87% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7321 | 73.21% |
| BSEP inhibitior | + | 0.7072 | 70.72% |
| P-glycoprotein inhibitior | - | 0.4685 | 46.85% |
| P-glycoprotein substrate | - | 0.5783 | 57.83% |
| CYP3A4 substrate | + | 0.6478 | 64.78% |
| CYP2C9 substrate | + | 0.6673 | 66.73% |
| CYP2D6 substrate | - | 0.8900 | 89.00% |
| CYP3A4 inhibition | - | 0.8331 | 83.31% |
| CYP2C9 inhibition | - | 0.8958 | 89.58% |
| CYP2C19 inhibition | - | 0.8619 | 86.19% |
| CYP2D6 inhibition | - | 0.8779 | 87.79% |
| CYP1A2 inhibition | + | 0.5531 | 55.31% |
| CYP2C8 inhibition | + | 0.7907 | 79.07% |
| CYP inhibitory promiscuity | - | 0.9432 | 94.32% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6956 | 69.56% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.8666 | 86.66% |
| Skin irritation | - | 0.7446 | 74.46% |
| Skin corrosion | - | 0.9086 | 90.86% |
| Ames mutagenesis | + | 0.5636 | 56.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5524 | 55.24% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5909 | 59.09% |
| skin sensitisation | - | 0.9067 | 90.67% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.6369 | 63.69% |
| Acute Oral Toxicity (c) | III | 0.4609 | 46.09% |
| Estrogen receptor binding | + | 0.8158 | 81.58% |
| Androgen receptor binding | + | 0.7159 | 71.59% |
| Thyroid receptor binding | - | 0.5062 | 50.62% |
| Glucocorticoid receptor binding | + | 0.8501 | 85.01% |
| Aromatase binding | + | 0.7560 | 75.60% |
| PPAR gamma | + | 0.7881 | 78.81% |
| Honey bee toxicity | - | 0.8176 | 81.76% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9658 | 96.58% |
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 | 99.71% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.14% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.42% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.80% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.60% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.64% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.92% | 89.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 88.71% | 94.42% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.48% | 93.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.30% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.59% | 98.75% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 86.90% | 80.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.12% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.99% | 96.09% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 83.11% | 95.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.20% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.20% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.15% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.65% | 94.73% |
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 | 139586188 |
| LOTUS | LTS0089608 |
| wikiData | Q77500945 |