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-8,10-dihydro-7H-tetracene-5,12-dione
| Internal ID | 774eaae5-7ff3-47f6-86bc-becde1f7cf97 |
| Taxonomy | Phenylpropanoids and polyketides > Anthracyclines |
| IUPAC Name | 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-8,10-dihydro-7H-tetracene-5,12-dione |
| SMILES (Canonical) | CCC1(CC(C2=C(C1O)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(=O)C(O7)C)O)O)O |
| SMILES (Isomeric) | CCC1(CC(C2=C(C1O)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(=O)C(O7)C)O)O)O |
| InChI | InChI=1S/C38H46O16/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/h6-8,14-16,20-25,35-37,40-42,45-48H,5,9-13H2,1-4H3 |
| InChI Key | HVBFWGWVYBQPIX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H46O16 |
| Molecular Weight | 758.80 g/mol |
| Exact Mass | 758.27858538 g/mol |
| Topological Polar Surface Area (TPSA) | 248.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.07 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 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-8,10-dihydro-7H-tetracene-5,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/36998e10-8545-11ee-9950-9533a8b49ac5.jpg "2D Structure of 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-8,10-dihydro-7H-tetracene-5,12-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7385 | 73.85% |
| Caco-2 | - | 0.8762 | 87.62% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6624 | 66.24% |
| OATP2B1 inhibitior | - | 0.8614 | 86.14% |
| OATP1B1 inhibitior | + | 0.8572 | 85.72% |
| OATP1B3 inhibitior | + | 0.8029 | 80.29% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7300 | 73.00% |
| P-glycoprotein inhibitior | + | 0.7086 | 70.86% |
| P-glycoprotein substrate | + | 0.7896 | 78.96% |
| CYP3A4 substrate | + | 0.7077 | 70.77% |
| 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 | - | 0.5726 | 57.26% |
| 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 | - | 0.9092 | 90.92% |
| Skin irritation | - | 0.7275 | 72.75% |
| Skin corrosion | - | 0.9158 | 91.58% |
| Ames mutagenesis | + | 0.8646 | 86.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4949 | 49.49% |
| Micronuclear | - | 0.7241 | 72.41% |
| Hepatotoxicity | + | 0.6025 | 60.25% |
| 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 | - | 0.7809 | 78.09% |
| Acute Oral Toxicity (c) | III | 0.3845 | 38.45% |
| Estrogen receptor binding | + | 0.8659 | 86.59% |
| Androgen receptor binding | + | 0.7561 | 75.61% |
| Thyroid receptor binding | - | 0.5366 | 53.66% |
| Glucocorticoid receptor binding | + | 0.7926 | 79.26% |
| Aromatase binding | + | 0.7582 | 75.82% |
| PPAR gamma | + | 0.7682 | 76.82% |
| Honey bee toxicity | - | 0.7559 | 75.59% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| 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 | 99.22% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.45% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.65% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.03% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.79% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.30% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.03% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.06% | 99.23% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.16% | 96.38% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.04% | 91.49% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.80% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.49% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.38% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.28% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.63% | 97.25% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 85.38% | 83.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.70% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.46% | 92.94% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.57% | 96.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.56% | 85.14% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.29% | 97.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.07% | 90.00% |
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 | 162815694 |
| LOTUS | LTS0052098 |
| wikiData | Q104168428 |