Chrysomycin B
| Internal ID | 4df5a157-6386-4412-9272-beaec2b828eb |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 1-hydroxy-10,12-dimethoxy-8-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-4,6-dimethyloxan-2-yl]naphtho[1,2-c]isochromen-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H28O9/c1-11-8-15-19(17(9-11)33-4)14-10-18(34-5)21-16(28)7-6-13(20(21)22(14)36-26(15)31)23-25(30)27(3,32)24(29)12(2)35-23/h6-10,12,23-25,28-30,32H,1-5H3/t12-,23+,24+,25+,27-/m1/s1 |
| InChI Key | BJPYMDSMDBCKEP-QSMCFSHASA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C27H28O9 |
| Molecular Weight | 496.50 g/mol |
| Exact Mass | 496.17333247 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.06 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| 83852-56-6 |
| 1-hydroxy-10,12-dimethoxy-8-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-4,6-dimethyloxan-2-yl]naphtho[1,2-c]isochromen-6-one |
| CHEMBL515801 |
| Chrysomycin B, >=98% (HPLC), solid |
| HY-111320 |
| CS-0034939 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7815 | 78.15% |
| Caco-2 | - | 0.7363 | 73.63% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6466 | 64.66% |
| OATP2B1 inhibitior | - | 0.7108 | 71.08% |
| OATP1B1 inhibitior | + | 0.9135 | 91.35% |
| OATP1B3 inhibitior | + | 0.8973 | 89.73% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8453 | 84.53% |
| P-glycoprotein inhibitior | + | 0.6661 | 66.61% |
| P-glycoprotein substrate | - | 0.6040 | 60.40% |
| CYP3A4 substrate | + | 0.6650 | 66.50% |
| CYP2C9 substrate | - | 0.8169 | 81.69% |
| CYP2D6 substrate | - | 0.8330 | 83.30% |
| CYP3A4 inhibition | - | 0.5857 | 58.57% |
| CYP2C9 inhibition | - | 0.9722 | 97.22% |
| CYP2C19 inhibition | - | 0.9030 | 90.30% |
| CYP2D6 inhibition | - | 0.9374 | 93.74% |
| CYP1A2 inhibition | - | 0.9418 | 94.18% |
| CYP2C8 inhibition | + | 0.6303 | 63.03% |
| CYP inhibitory promiscuity | - | 0.7699 | 76.99% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4225 | 42.25% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9048 | 90.48% |
| Skin irritation | - | 0.7553 | 75.53% |
| Skin corrosion | - | 0.9520 | 95.20% |
| Ames mutagenesis | + | 0.6563 | 65.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6634 | 66.34% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.9226 | 92.26% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7318 | 73.18% |
| Acute Oral Toxicity (c) | III | 0.6009 | 60.09% |
| Estrogen receptor binding | + | 0.7568 | 75.68% |
| Androgen receptor binding | + | 0.7668 | 76.68% |
| Thyroid receptor binding | + | 0.6249 | 62.49% |
| Glucocorticoid receptor binding | + | 0.7448 | 74.48% |
| Aromatase binding | + | 0.6076 | 60.76% |
| PPAR gamma | + | 0.7167 | 71.67% |
| Honey bee toxicity | - | 0.8109 | 81.09% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8950 | 89.50% |
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 | 99.61% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.45% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.93% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.89% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.93% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.68% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.10% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.67% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.41% | 98.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.56% | 92.94% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.23% | 97.14% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 84.05% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.80% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.08% | 94.45% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 82.98% | 94.03% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.30% | 96.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.88% | 83.82% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.85% | 93.31% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.84% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16219149 |
| LOTUS | LTS0264480 |
| wikiData | Q104937254 |