Chryxanthone A
| Internal ID | 9619c7c5-1b7c-4238-b6f5-38cf7a0e7137 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzophenones |
| IUPAC Name | [(3S,4S)-4,6-dihydroxy-8-methyl-3-prop-1-en-2-yl-3,4-dihydro-2H-chromen-5-yl]-(7-hydroxy-2,2-dimethylchromen-8-yl)methanone |
| SMILES (Canonical) | CC1=CC(=C(C2=C1OCC(C2O)C(=C)C)C(=O)C3=C(C=CC4=C3OC(C=C4)(C)C)O)O |
| SMILES (Isomeric) | CC1=CC(=C(C2=C1OC[C@@H]([C@@H]2O)C(=C)C)C(=O)C3=C(C=CC4=C3OC(C=C4)(C)C)O)O |
| InChI | InChI=1S/C25H26O6/c1-12(2)15-11-30-23-13(3)10-17(27)18(20(23)21(15)28)22(29)19-16(26)7-6-14-8-9-25(4,5)31-24(14)19/h6-10,15,21,26-28H,1,11H2,2-5H3/t15-,21+/m1/s1 |
| InChI Key | JISAMVURFWNIKQ-VFNWGFHPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H26O6 |
| Molecular Weight | 422.50 g/mol |
| Exact Mass | 422.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.44 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9917 | 99.17% |
| Caco-2 | - | 0.5340 | 53.40% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7838 | 78.38% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.9059 | 90.59% |
| OATP1B3 inhibitior | + | 0.9273 | 92.73% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8059 | 80.59% |
| P-glycoprotein inhibitior | + | 0.6677 | 66.77% |
| P-glycoprotein substrate | + | 0.5417 | 54.17% |
| CYP3A4 substrate | + | 0.6241 | 62.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8095 | 80.95% |
| CYP3A4 inhibition | - | 0.6920 | 69.20% |
| CYP2C9 inhibition | + | 0.7255 | 72.55% |
| CYP2C19 inhibition | + | 0.8168 | 81.68% |
| CYP2D6 inhibition | - | 0.8465 | 84.65% |
| CYP1A2 inhibition | + | 0.8507 | 85.07% |
| CYP2C8 inhibition | + | 0.6675 | 66.75% |
| CYP inhibitory promiscuity | + | 0.5540 | 55.40% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9513 | 95.13% |
| Carcinogenicity (trinary) | Non-required | 0.7170 | 71.70% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.5857 | 58.57% |
| Skin irritation | - | 0.7339 | 73.39% |
| Skin corrosion | - | 0.9364 | 93.64% |
| Ames mutagenesis | + | 0.6146 | 61.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4637 | 46.37% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.6434 | 64.34% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.4706 | 47.06% |
| Acute Oral Toxicity (c) | III | 0.6845 | 68.45% |
| Estrogen receptor binding | + | 0.8112 | 81.12% |
| Androgen receptor binding | + | 0.6484 | 64.84% |
| Thyroid receptor binding | + | 0.6090 | 60.90% |
| Glucocorticoid receptor binding | + | 0.8451 | 84.51% |
| Aromatase binding | + | 0.6490 | 64.90% |
| PPAR gamma | + | 0.7442 | 74.42% |
| Honey bee toxicity | - | 0.8305 | 83.05% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9961 | 99.61% |
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 | 99.21% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.83% | 89.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.48% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.40% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.33% | 91.49% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 89.01% | 93.65% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.33% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.63% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.31% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.01% | 92.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.99% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.30% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.01% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.89% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.21% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146684104 |
| LOTUS | LTS0071585 |
| wikiData | Q105129300 |