(9R)-9-ethyl-4,6,9,10,11-pentahydroxy-7-[4-hydroxy-5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-7,8,10,11a-tetrahydro-5aH-tetracene-5,12-dione
| Internal ID | 60a5e040-ba76-4f42-8152-8c29fdaa3efe |
| Taxonomy | Phenylpropanoids and polyketides > Anthracyclines |
| IUPAC Name | (9R)-9-ethyl-4,6,9,10,11-pentahydroxy-7-[4-hydroxy-5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-7,8,10,11a-tetrahydro-5aH-tetracene-5,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H48O16/c1-5-38(48)13-22(27-30(37(38)47)34(46)28-29(33(27)45)32(44)26-17(31(28)43)7-6-8-19(26)40)52-24-11-20(41)36(16(4)50-24)54-25-12-21(42)35(15(3)51-25)53-23-10-9-18(39)14(2)49-23/h6-8,14-16,20-25,28-29,35-37,40-42,45-48H,5,9-13H2,1-4H3/t14?,15?,16?,20?,21?,22?,23?,24?,25?,28?,29?,35?,36?,37?,38-/m1/s1 |
| InChI Key | KDRKPDLCOJXPHR-CUFLACTPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H48O16 |
| Molecular Weight | 760.80 g/mol |
| Exact Mass | 760.29423544 g/mol |
| Topological Polar Surface Area (TPSA) | 248.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | 1.79 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (9R)-9-ethyl-4,6,9,10,11-pentahydroxy-7-[4-hydroxy-5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-7,8,10,11a-tetrahydro-5aH-tetracene-5,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/ab112f80-85c8-11ee-9b0c-2f2e2f4c30d9.jpg "2D Structure of (9R)-9-ethyl-4,6,9,10,11-pentahydroxy-7-[4-hydroxy-5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-7,8,10,11a-tetrahydro-5aH-tetracene-5,12-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9233 | 92.33% |
| Caco-2 | - | 0.8783 | 87.83% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7212 | 72.12% |
| OATP2B1 inhibitior | - | 0.8636 | 86.36% |
| OATP1B1 inhibitior | + | 0.8565 | 85.65% |
| OATP1B3 inhibitior | - | 0.2473 | 24.73% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.6843 | 68.43% |
| P-glycoprotein inhibitior | + | 0.7062 | 70.62% |
| P-glycoprotein substrate | + | 0.7219 | 72.19% |
| CYP3A4 substrate | + | 0.7150 | 71.50% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8656 | 86.56% |
| CYP3A4 inhibition | - | 0.8420 | 84.20% |
| CYP2C9 inhibition | - | 0.8177 | 81.77% |
| CYP2C19 inhibition | - | 0.8120 | 81.20% |
| CYP2D6 inhibition | - | 0.8985 | 89.85% |
| CYP1A2 inhibition | - | 0.7985 | 79.85% |
| CYP2C8 inhibition | + | 0.6297 | 62.97% |
| CYP inhibitory promiscuity | - | 0.8778 | 87.78% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6232 | 62.32% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9108 | 91.08% |
| Skin irritation | - | 0.6178 | 61.78% |
| Skin corrosion | - | 0.9199 | 91.99% |
| Ames mutagenesis | + | 0.6246 | 62.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4452 | 44.52% |
| Micronuclear | - | 0.6541 | 65.41% |
| Hepatotoxicity | + | 0.6474 | 64.74% |
| skin sensitisation | - | 0.8284 | 82.84% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5467 | 54.67% |
| Acute Oral Toxicity (c) | II | 0.3438 | 34.38% |
| Estrogen receptor binding | + | 0.8730 | 87.30% |
| Androgen receptor binding | + | 0.7533 | 75.33% |
| Thyroid receptor binding | - | 0.5325 | 53.25% |
| Glucocorticoid receptor binding | + | 0.7796 | 77.96% |
| Aromatase binding | + | 0.7459 | 74.59% |
| PPAR gamma | + | 0.7693 | 76.93% |
| Honey bee toxicity | - | 0.7893 | 78.93% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9843 | 98.43% |
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 | 98.58% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.54% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.37% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.32% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.47% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.43% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.16% | 91.49% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.15% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.02% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.70% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.93% | 92.62% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 88.48% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.59% | 100.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 87.05% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.75% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.43% | 93.03% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.08% | 94.73% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.67% | 83.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.62% | 92.94% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.72% | 91.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.72% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.96% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.95% | 85.14% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 80.74% | 94.03% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.49% | 96.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.10% | 82.69% |
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 | 163110378 |
| LOTUS | LTS0156770 |
| wikiData | Q105139349 |