Bms-192548
| Internal ID | 50b693c0-94e7-4edb-84ae-0507395ebd09 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthols and derivatives |
| IUPAC Name | 3-acetyl-4,4a,6,7,12a-pentahydroxy-9-methoxy-1,12-dihydrotetracene-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H18O9/c1-8(22)14-13(24)7-20(28)6-10-3-9-4-11(30-2)5-12(23)15(9)17(25)16(10)19(27)21(20,29)18(14)26/h3-5,23,25-26,28-29H,6-7H2,1-2H3 |
| InChI Key | GEIAHRUFSQGALU-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C21H18O9 |
| Molecular Weight | 414.40 g/mol |
| Exact Mass | 414.09508215 g/mol |
| Topological Polar Surface Area (TPSA) | 162.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 0.83 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| CHEBI:133806 |
| 3-acetyl-4,4a,6,7,12a-pentahydroxy-9-methoxy-1,12-dihydrotetracene-2,5-dione |
| BMS 192548 |
| RefChem:917413 |
| 170663-42-0 |
| TAN-1612 |
| TAN1612 |
| TAN 1612 |
| 2-acetyl-3,4a,10,11,12a-pentahydroxy-8-methoxy-4a,12a-dihydrotetracene-1,12(4H,5H)-dione |
| SCHEMBL29565051 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9705 | 97.05% |
| Caco-2 | - | 0.6924 | 69.24% |
| Blood Brain Barrier | - | 0.6629 | 66.29% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.5355 | 53.55% |
| OATP2B1 inhibitior | - | 0.5628 | 56.28% |
| OATP1B1 inhibitior | + | 0.8716 | 87.16% |
| OATP1B3 inhibitior | + | 0.9617 | 96.17% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9588 | 95.88% |
| BSEP inhibitior | - | 0.4851 | 48.51% |
| P-glycoprotein inhibitior | - | 0.7540 | 75.40% |
| P-glycoprotein substrate | - | 0.6803 | 68.03% |
| CYP3A4 substrate | + | 0.6141 | 61.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8341 | 83.41% |
| CYP3A4 inhibition | - | 0.6884 | 68.84% |
| CYP2C9 inhibition | - | 0.6830 | 68.30% |
| CYP2C19 inhibition | - | 0.6959 | 69.59% |
| CYP2D6 inhibition | - | 0.8054 | 80.54% |
| CYP1A2 inhibition | + | 0.6090 | 60.90% |
| CYP2C8 inhibition | + | 0.4558 | 45.58% |
| CYP inhibitory promiscuity | - | 0.7828 | 78.28% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9343 | 93.43% |
| Carcinogenicity (trinary) | Non-required | 0.5713 | 57.13% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.8310 | 83.10% |
| Skin irritation | - | 0.7108 | 71.08% |
| Skin corrosion | - | 0.9098 | 90.98% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6521 | 65.21% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.7134 | 71.34% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5484 | 54.84% |
| Acute Oral Toxicity (c) | III | 0.4793 | 47.93% |
| Estrogen receptor binding | + | 0.8620 | 86.20% |
| Androgen receptor binding | + | 0.6493 | 64.93% |
| Thyroid receptor binding | - | 0.5301 | 53.01% |
| Glucocorticoid receptor binding | + | 0.7434 | 74.34% |
| Aromatase binding | + | 0.7181 | 71.81% |
| PPAR gamma | + | 0.7604 | 76.04% |
| Honey bee toxicity | - | 0.8416 | 84.16% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| 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 | 99.68% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.83% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.10% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.15% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.87% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.80% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.77% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.22% | 98.95% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 90.03% | 92.68% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.20% | 86.33% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 88.08% | 80.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.71% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.52% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.25% | 95.56% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 84.76% | 91.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.75% | 91.07% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.07% | 94.42% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.90% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.52% | 99.23% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.30% | 93.10% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.18% | 95.50% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 81.07% | 81.14% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.89% | 96.21% |
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 | 9887988 |
| LOTUS | LTS0259401 |
| wikiData | Q75067554 |