Chrysomycin A
| Internal ID | fce64785-efd2-440a-9bd8-d2918ee59747 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 8-ethenyl-1-hydroxy-10,12-dimethoxy-4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-4,6-dimethyloxan-2-yl]naphtho[1,2-c]isochromen-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H28O9/c1-6-13-9-16-20(18(10-13)34-4)15-11-19(35-5)22-17(29)8-7-14(21(22)23(15)37-27(16)32)24-26(31)28(3,33)25(30)12(2)36-24/h6-12,24-26,29-31,33H,1H2,2-5H3/t12-,24+,25+,26+,28-/m0/s1 |
| InChI Key | OMDANBMKOUVKAG-KUSFQVDNSA-N |
| Popularity | 22 references in papers |
| Molecular Formula | C28H28O9 |
| Molecular Weight | 508.50 g/mol |
| Exact Mass | 508.17333247 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.40 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| 1-Hydroxy-10,12-dimethoxy-4-((2R,3R,4S,5R,6S)-3,4,5-trihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)-8-vinyl-6H-dibenzo[c,h]chromen-6-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8406 | 84.06% |
| Caco-2 | - | 0.7602 | 76.02% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5657 | 56.57% |
| OATP2B1 inhibitior | - | 0.7083 | 70.83% |
| OATP1B1 inhibitior | + | 0.9029 | 90.29% |
| OATP1B3 inhibitior | + | 0.9017 | 90.17% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8365 | 83.65% |
| P-glycoprotein inhibitior | + | 0.6765 | 67.65% |
| P-glycoprotein substrate | - | 0.5629 | 56.29% |
| CYP3A4 substrate | + | 0.6743 | 67.43% |
| CYP2C9 substrate | - | 0.8154 | 81.54% |
| CYP2D6 substrate | - | 0.8380 | 83.80% |
| CYP3A4 inhibition | + | 0.7210 | 72.10% |
| CYP2C9 inhibition | - | 0.9389 | 93.89% |
| CYP2C19 inhibition | - | 0.8086 | 80.86% |
| CYP2D6 inhibition | - | 0.9278 | 92.78% |
| CYP1A2 inhibition | - | 0.9405 | 94.05% |
| CYP2C8 inhibition | + | 0.6559 | 65.59% |
| CYP inhibitory promiscuity | - | 0.6706 | 67.06% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Danger | 0.4850 | 48.50% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.8934 | 89.34% |
| Skin irritation | - | 0.7401 | 74.01% |
| Skin corrosion | - | 0.9388 | 93.88% |
| Ames mutagenesis | + | 0.5163 | 51.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6138 | 61.38% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8486 | 84.86% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.8075 | 80.75% |
| Acute Oral Toxicity (c) | III | 0.5173 | 51.73% |
| Estrogen receptor binding | + | 0.7310 | 73.10% |
| Androgen receptor binding | + | 0.7557 | 75.57% |
| Thyroid receptor binding | + | 0.6446 | 64.46% |
| Glucocorticoid receptor binding | + | 0.7613 | 76.13% |
| Aromatase binding | + | 0.6541 | 65.41% |
| PPAR gamma | + | 0.7309 | 73.09% |
| Honey bee toxicity | - | 0.7343 | 73.43% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9778 | 97.78% |
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 | 99.78% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.47% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.47% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.63% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.00% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.01% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.38% | 94.45% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 88.20% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.25% | 98.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.24% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.17% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.08% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.06% | 92.94% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.22% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.64% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.52% | 85.14% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.63% | 90.20% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.53% | 100.00% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 81.47% | 94.03% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.09% | 94.73% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.75% | 93.31% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 80.66% | 100.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.37% | 100.00% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 80.13% | 98.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21120197 |
| LOTUS | LTS0143556 |
| wikiData | Q105194283 |