8-[5-[4-[5-[5-(4,5-Dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-3-methylbenzo[a]anthracene-7,12-dione
| Internal ID | 5e419010-2de5-450d-9816-6c11fbbfff35 |
| Taxonomy | Phenylpropanoids and polyketides > Angucyclines |
| IUPAC Name | 8-[5-[4-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-3-methylbenzo[a]anthracene-7,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C49H62O18/c1-20-14-26-10-11-28-43(41(26)29(50)15-20)47(57)27-8-7-9-34(42(27)46(28)56)64-38-18-32(53)49(25(6)62-38)67-40-19-35(45(55)23(4)60-40)65-36-13-12-33(21(2)58-36)63-37-17-31(52)48(24(5)61-37)66-39-16-30(51)44(54)22(3)59-39/h7-11,14-15,21-25,30-33,35-40,44-45,48-55H,12-13,16-19H2,1-6H3 |
| InChI Key | CIMVKHLLOLGAFV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C49H62O18 |
| Molecular Weight | 939.00 g/mol |
| Exact Mass | 938.39361512 g/mol |
| Topological Polar Surface Area (TPSA) | 248.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.42 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 8-[5-[4-[5-[5-(4,5-Dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-3-methylbenzo[a]anthracene-7,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/7784cd00-84ee-11ee-a37a-c39cce96c3ac.jpg "2D Structure of 8-[5-[4-[5-[5-(4,5-Dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-3-methylbenzo[a]anthracene-7,12-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8631 | 86.31% |
| Caco-2 | - | 0.8670 | 86.70% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7680 | 76.80% |
| OATP2B1 inhibitior | - | 0.7285 | 72.85% |
| OATP1B1 inhibitior | + | 0.8697 | 86.97% |
| OATP1B3 inhibitior | + | 0.8394 | 83.94% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9405 | 94.05% |
| P-glycoprotein inhibitior | + | 0.7350 | 73.50% |
| P-glycoprotein substrate | + | 0.6836 | 68.36% |
| CYP3A4 substrate | + | 0.6981 | 69.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8168 | 81.68% |
| CYP3A4 inhibition | - | 0.9624 | 96.24% |
| CYP2C9 inhibition | - | 0.9710 | 97.10% |
| CYP2C19 inhibition | - | 0.9401 | 94.01% |
| CYP2D6 inhibition | - | 0.9633 | 96.33% |
| CYP1A2 inhibition | - | 0.5679 | 56.79% |
| CYP2C8 inhibition | + | 0.5627 | 56.27% |
| CYP inhibitory promiscuity | - | 0.9897 | 98.97% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6996 | 69.96% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9033 | 90.33% |
| Skin irritation | - | 0.7569 | 75.69% |
| Skin corrosion | - | 0.9233 | 92.33% |
| Ames mutagenesis | + | 0.5946 | 59.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6997 | 69.97% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6175 | 61.75% |
| skin sensitisation | - | 0.8882 | 88.82% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.5847 | 58.47% |
| Acute Oral Toxicity (c) | III | 0.5088 | 50.88% |
| Estrogen receptor binding | + | 0.8233 | 82.33% |
| Androgen receptor binding | + | 0.7019 | 70.19% |
| Thyroid receptor binding | + | 0.5331 | 53.31% |
| Glucocorticoid receptor binding | + | 0.7639 | 76.39% |
| Aromatase binding | + | 0.6475 | 64.75% |
| PPAR gamma | + | 0.7903 | 79.03% |
| Honey bee toxicity | - | 0.7521 | 75.21% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9641 | 96.41% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.72% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.30% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.06% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.02% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.69% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.99% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.35% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.57% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.54% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.45% | 86.33% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 88.72% | 83.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.48% | 93.03% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 88.45% | 96.67% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.45% | 90.71% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.27% | 96.38% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.12% | 96.21% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 88.01% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.61% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.63% | 96.09% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 86.05% | 97.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.42% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.35% | 100.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.24% | 99.15% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.75% | 92.94% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.60% | 97.14% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 82.43% | 96.39% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.25% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.65% | 90.00% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 80.11% | 91.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.02% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.02% | 94.73% |
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 | 76011078 |
| LOTUS | LTS0199948 |
| wikiData | Q104959971 |