4,6,9,11-tetrahydroxy-3,9-dimethyl-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-8,10-dihydro-7H-tetracene-5,12-dione
| Internal ID | 6be7daeb-fec1-4d70-aed8-2d55dcd7c22f |
| Taxonomy | Phenylpropanoids and polyketides > Anthracyclines |
| IUPAC Name | 4,6,9,11-tetrahydroxy-3,9-dimethyl-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-8,10-dihydro-7H-tetracene-5,12-dione |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=C(C=C5)C)O)O)(C)O)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=C(C=C5)C)O)O)(C)O)O)O)O |
| InChI | InChI=1S/C26H28O11/c1-8-4-5-10-14(17(8)27)22(32)16-15(19(10)29)20(30)11-6-26(3,35)7-12(13(11)21(16)31)37-25-24(34)23(33)18(28)9(2)36-25/h4-5,9,12,18,23-25,27-28,30-31,33-35H,6-7H2,1-3H3 |
| InChI Key | KFOKBTLLYXTWHL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H28O11 |
| Molecular Weight | 516.50 g/mol |
| Exact Mass | 516.16316171 g/mol |
| Topological Polar Surface Area (TPSA) | 194.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 0.47 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7274 | 72.74% |
| Caco-2 | - | 0.7814 | 78.14% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.5302 | 53.02% |
| OATP2B1 inhibitior | - | 0.7248 | 72.48% |
| OATP1B1 inhibitior | + | 0.8968 | 89.68% |
| OATP1B3 inhibitior | + | 0.9279 | 92.79% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7903 | 79.03% |
| P-glycoprotein inhibitior | - | 0.6194 | 61.94% |
| P-glycoprotein substrate | + | 0.6173 | 61.73% |
| CYP3A4 substrate | + | 0.6652 | 66.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8517 | 85.17% |
| CYP3A4 inhibition | - | 0.8915 | 89.15% |
| CYP2C9 inhibition | - | 0.9706 | 97.06% |
| CYP2C19 inhibition | - | 0.9457 | 94.57% |
| CYP2D6 inhibition | - | 0.9286 | 92.86% |
| CYP1A2 inhibition | - | 0.5650 | 56.50% |
| CYP2C8 inhibition | - | 0.7173 | 71.73% |
| CYP inhibitory promiscuity | - | 0.9783 | 97.83% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6194 | 61.94% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9138 | 91.38% |
| Skin irritation | - | 0.7567 | 75.67% |
| Skin corrosion | - | 0.9232 | 92.32% |
| Ames mutagenesis | + | 0.8263 | 82.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5077 | 50.77% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.7341 | 73.41% |
| skin sensitisation | - | 0.8943 | 89.43% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5337 | 53.37% |
| Acute Oral Toxicity (c) | III | 0.3884 | 38.84% |
| Estrogen receptor binding | + | 0.7767 | 77.67% |
| Androgen receptor binding | + | 0.6641 | 66.41% |
| Thyroid receptor binding | - | 0.4881 | 48.81% |
| Glucocorticoid receptor binding | + | 0.7428 | 74.28% |
| Aromatase binding | + | 0.7432 | 74.32% |
| PPAR gamma | + | 0.7705 | 77.05% |
| Honey bee toxicity | - | 0.7978 | 79.78% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9776 | 97.76% |
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 | 99.58% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.63% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.08% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.74% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.93% | 95.56% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.61% | 96.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.89% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.75% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.60% | 92.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.70% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.73% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.51% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.49% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.65% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.30% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.24% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.05% | 96.09% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.70% | 96.67% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.50% | 82.38% |
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 | 162962881 |
| LOTUS | LTS0160482 |
| wikiData | Q104170247 |