(9R)-9-ethyl-4,6,9,10,11-pentahydroxy-7-[4-hydroxy-5-[5-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-7,8,10,11a-tetrahydro-5aH-tetracene-5,12-dione
| Internal ID | 77ff463c-adfb-4394-af05-d93f923d3ca1 |
| Taxonomy | Phenylpropanoids and polyketides > Anthracyclines |
| IUPAC Name | (9R)-9-ethyl-4,6,9,10,11-pentahydroxy-7-[4-hydroxy-5-[5-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-7,8,10,11a-tetrahydro-5aH-tetracene-5,12-dione |
| SMILES (Canonical) | CCC1(CC(C2=C(C3C(C(=C2C1O)O)C(=O)C4=C(C3=O)C(=CC=C4)O)O)OC5CC(C(C(O5)C)OC6CCC(C(O6)C)OC7CCC(C(O7)C)OC8CCC(C(O8)C)O)O)O |
| SMILES (Isomeric) | CC[C@]1(CC(C2=C(C3C(C(=C2C1O)O)C(=O)C4=C(C3=O)C(=CC=C4)O)O)OC5CC(C(C(O5)C)OC6CCC(C(O6)C)OC7CCC(C(O7)C)OC8CCC(C(O8)C)O)O)O |
| InChI | InChI=1S/C44H60O17/c1-6-44(53)17-28(34-37(43(44)52)41(51)35-36(40(34)50)39(49)33-22(38(35)48)8-7-9-24(33)46)60-32-16-25(47)42(21(5)57-32)61-31-15-12-27(20(4)56-31)59-30-14-11-26(19(3)55-30)58-29-13-10-23(45)18(2)54-29/h7-9,18-21,23,25-32,35-36,42-43,45-47,50-53H,6,10-17H2,1-5H3/t18?,19?,20?,21?,23?,25?,26?,27?,28?,29?,30?,31?,32?,35?,36?,42?,43?,44-/m1/s1 |
| InChI Key | SNQRZNYOHDVWMI-XTZMXHPSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H60O17 |
| Molecular Weight | 860.90 g/mol |
| Exact Mass | 860.38305044 g/mol |
| Topological Polar Surface Area (TPSA) | 250.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 3.52 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of (9R)-9-ethyl-4,6,9,10,11-pentahydroxy-7-[4-hydroxy-5-[5-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-7,8,10,11a-tetrahydro-5aH-tetracene-5,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/42c4bf00-8630-11ee-a2dc-2bb1d5b14dde.jpg "2D Structure of (9R)-9-ethyl-4,6,9,10,11-pentahydroxy-7-[4-hydroxy-5-[5-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-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 | - | 0.8726 | 87.26% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7212 | 72.12% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8575 | 85.75% |
| OATP1B3 inhibitior | - | 0.2473 | 24.73% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8385 | 83.85% |
| P-glycoprotein inhibitior | + | 0.7332 | 73.32% |
| P-glycoprotein substrate | + | 0.7260 | 72.60% |
| CYP3A4 substrate | + | 0.7120 | 71.20% |
| 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 | + | 0.6566 | 65.66% |
| CYP inhibitory promiscuity | - | 0.8778 | 87.78% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6232 | 62.32% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9063 | 90.63% |
| Skin irritation | - | 0.6178 | 61.78% |
| Skin corrosion | - | 0.9199 | 91.99% |
| Ames mutagenesis | + | 0.6546 | 65.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7212 | 72.12% |
| Micronuclear | - | 0.6541 | 65.41% |
| Hepatotoxicity | + | 0.5670 | 56.70% |
| skin sensitisation | - | 0.8284 | 82.84% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.6761 | 67.61% |
| Acute Oral Toxicity (c) | II | 0.3438 | 34.38% |
| Estrogen receptor binding | + | 0.8613 | 86.13% |
| Androgen receptor binding | + | 0.7644 | 76.44% |
| Thyroid receptor binding | - | 0.4905 | 49.05% |
| Glucocorticoid receptor binding | + | 0.7777 | 77.77% |
| Aromatase binding | + | 0.7117 | 71.17% |
| PPAR gamma | + | 0.7910 | 79.10% |
| Honey bee toxicity | - | 0.7844 | 78.44% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| 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 | 98.67% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.90% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.60% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.49% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.39% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.31% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.12% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.82% | 91.49% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 89.26% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.49% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.43% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.89% | 92.62% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.86% | 95.93% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.71% | 96.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.54% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.92% | 85.14% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.77% | 83.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.61% | 93.03% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.53% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.38% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.08% | 96.09% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.77% | 97.28% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.32% | 90.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.90% | 96.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.83% | 91.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.43% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.61% | 99.15% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.16% | 97.14% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.04% | 96.37% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163113554 |
| LOTUS | LTS0067778 |
| wikiData | Q105256640 |