Chromomycinone
| Internal ID | ae925a35-0d3c-4e9c-82b0-34a809bc66ae |
| Taxonomy | Benzenoids > Anthracenes |
| IUPAC Name | (2S,3R)-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-2,6,8,9-tetrahydroxy-7-methyl-3,4-dihydro-2H-anthracen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H24O9/c1-7-12(23)6-10-4-9-5-11(21(30-3)20(29)16(25)8(2)22)17(26)19(28)14(9)18(27)13(10)15(7)24/h4,6,8,11,16-17,21-27H,5H2,1-3H3/t8-,11-,16+,17+,21+/m1/s1 |
| InChI Key | AOCJXLJIUYHXRS-PKRZCTMMSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C21H24O9 |
| Molecular Weight | 420.40 g/mol |
| Exact Mass | 420.14203234 g/mol |
| Topological Polar Surface Area (TPSA) | 165.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 0.31 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 5 |
| 10183-93-4 |
| (1s)-5-deoxy-1-o-methyl-1-c-[(2r,3s)-3,5,7,10-tetrahydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-d-xylulose |
| Chromomycin-B |
| (2S,3R)-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-2,6,8,9-tetrahydroxy-7-methyl-3,4-dihydro-2H-anthracen-1-one |
| DTXSID70144203 |
| 1,8-DIHYDROXY-7-METHYL-3-(1,3,4-TRIHYDROXY-2-OXO-PENTYL)-3,10-DIHYDRO-2H-ANTHRACEN-9-ONE |
| NSC328422 |
| NSC-328422 |
| Q27458915 |
| D-threo-2-Pentulose, 5-deoxy-1-O-methyl-1-C-(1,2,3,4-tetrahydro-3,5,7,10-tetrahydroxy-6-methyl-4-oxo-2-anthracenyl)-, (2R-(2alpha(1S*),3beta))- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9038 | 90.38% |
| Caco-2 | - | 0.7583 | 75.83% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6009 | 60.09% |
| OATP2B1 inhibitior | + | 0.5759 | 57.59% |
| OATP1B1 inhibitior | + | 0.8321 | 83.21% |
| OATP1B3 inhibitior | + | 0.8897 | 88.97% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6010 | 60.10% |
| P-glycoprotein inhibitior | - | 0.7735 | 77.35% |
| P-glycoprotein substrate | - | 0.5937 | 59.37% |
| CYP3A4 substrate | + | 0.5969 | 59.69% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8144 | 81.44% |
| CYP3A4 inhibition | - | 0.7572 | 75.72% |
| CYP2C9 inhibition | - | 0.9141 | 91.41% |
| CYP2C19 inhibition | - | 0.8994 | 89.94% |
| CYP2D6 inhibition | - | 0.8556 | 85.56% |
| CYP1A2 inhibition | + | 0.7851 | 78.51% |
| CYP2C8 inhibition | - | 0.6296 | 62.96% |
| CYP inhibitory promiscuity | - | 0.7874 | 78.74% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9343 | 93.43% |
| Carcinogenicity (trinary) | Non-required | 0.5889 | 58.89% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9383 | 93.83% |
| Skin irritation | - | 0.7084 | 70.84% |
| Skin corrosion | - | 0.9116 | 91.16% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4831 | 48.31% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5675 | 56.75% |
| skin sensitisation | - | 0.8589 | 85.89% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7263 | 72.63% |
| Acute Oral Toxicity (c) | III | 0.5381 | 53.81% |
| Estrogen receptor binding | + | 0.7767 | 77.67% |
| Androgen receptor binding | + | 0.6671 | 66.71% |
| Thyroid receptor binding | - | 0.5192 | 51.92% |
| Glucocorticoid receptor binding | + | 0.7234 | 72.34% |
| Aromatase binding | - | 0.6392 | 63.92% |
| PPAR gamma | - | 0.6917 | 69.17% |
| Honey bee toxicity | - | 0.8245 | 82.45% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9805 | 98.05% |
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 | 98.20% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.31% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.33% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.29% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.54% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.74% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.38% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.82% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.93% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.81% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.76% | 93.03% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 86.75% | 92.68% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.53% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.38% | 98.75% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 84.56% | 95.62% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.33% | 97.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.13% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.00% | 86.33% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.77% | 91.03% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.58% | 93.65% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.21% | 95.50% |
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 | 159267 |
| LOTUS | LTS0015936 |
| wikiData | Q27458915 |