9-ethyl-4,6,9,10,11-pentahydroxy-7-[5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione
| Internal ID | ef386389-46cb-4a63-8228-8b1dcf6f254b |
| Taxonomy | Phenylpropanoids and polyketides > Anthracyclines |
| IUPAC Name | 9-ethyl-4,6,9,10,11-pentahydroxy-7-[5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H46O15/c1-5-38(47)14-23(28-31(37(38)46)35(45)29-30(34(28)44)33(43)27-18(32(29)42)7-6-8-20(27)40)52-24-12-10-22(16(3)49-24)51-26-13-21(41)36(17(4)50-26)53-25-11-9-19(39)15(2)48-25/h6-8,15-17,21-26,36-37,40-41,44-47H,5,9-14H2,1-4H3 |
| InChI Key | UANULFGBBDVILO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H46O15 |
| Molecular Weight | 742.80 g/mol |
| Exact Mass | 742.28367076 g/mol |
| Topological Polar Surface Area (TPSA) | 228.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.10 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 9-ethyl-4,6,9,10,11-pentahydroxy-7-[5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/ff840c10-873e-11ee-b255-79f9d1d4c354.jpg "2D Structure of 9-ethyl-4,6,9,10,11-pentahydroxy-7-[5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7385 | 73.85% |
| Caco-2 | - | 0.8714 | 87.14% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6624 | 66.24% |
| OATP2B1 inhibitior | - | 0.8617 | 86.17% |
| OATP1B1 inhibitior | + | 0.8476 | 84.76% |
| OATP1B3 inhibitior | + | 0.8029 | 80.29% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7971 | 79.71% |
| P-glycoprotein inhibitior | + | 0.7212 | 72.12% |
| P-glycoprotein substrate | + | 0.8021 | 80.21% |
| CYP3A4 substrate | + | 0.7208 | 72.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8620 | 86.20% |
| CYP3A4 inhibition | - | 0.9082 | 90.82% |
| CYP2C9 inhibition | - | 0.9416 | 94.16% |
| CYP2C19 inhibition | - | 0.9188 | 91.88% |
| CYP2D6 inhibition | - | 0.9561 | 95.61% |
| CYP1A2 inhibition | - | 0.7937 | 79.37% |
| CYP2C8 inhibition | + | 0.5370 | 53.70% |
| CYP inhibitory promiscuity | - | 0.9655 | 96.55% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6990 | 69.90% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9106 | 91.06% |
| Skin irritation | - | 0.7275 | 72.75% |
| Skin corrosion | - | 0.9158 | 91.58% |
| Ames mutagenesis | + | 0.8346 | 83.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5096 | 50.96% |
| Micronuclear | - | 0.7241 | 72.41% |
| Hepatotoxicity | + | 0.5899 | 58.99% |
| skin sensitisation | - | 0.8993 | 89.93% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.7168 | 71.68% |
| Acute Oral Toxicity (c) | III | 0.3845 | 38.45% |
| Estrogen receptor binding | + | 0.8603 | 86.03% |
| Androgen receptor binding | + | 0.7610 | 76.10% |
| Thyroid receptor binding | - | 0.5489 | 54.89% |
| Glucocorticoid receptor binding | + | 0.8062 | 80.62% |
| Aromatase binding | + | 0.7619 | 76.19% |
| PPAR gamma | + | 0.7602 | 76.02% |
| Honey bee toxicity | - | 0.7250 | 72.50% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9729 | 97.29% |
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 | 99.31% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.67% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.81% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.65% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.41% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.30% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.19% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.87% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.06% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.90% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.22% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.18% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.89% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.80% | 100.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 87.07% | 83.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.84% | 91.49% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 86.79% | 97.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.38% | 96.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.34% | 94.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.05% | 85.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.57% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.88% | 86.33% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 81.33% | 91.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.14% | 97.79% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.87% | 92.88% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.11% | 96.67% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.05% | 97.14% |
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 | 162836549 |
| LOTUS | LTS0070068 |
| wikiData | Q104198006 |