(9R)-7-[(4S)-4-(dimethylamino)-5-[[(10S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
| Internal ID | 181d1c35-09b7-47a3-9045-ae9e9d175cb4 |
| Taxonomy | Phenylpropanoids and polyketides > Anthracyclines |
| IUPAC Name | (9R)-7-[(4S)-4-(dimethylamino)-5-[[(10S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione |
| SMILES (Canonical) | CCC1(CC(C2=C(C3=C(C=C2C1O)C(=O)C4=C(C3=O)C(=CC=C4)O)O)OC5CC(C(C(O5)C)OC6CC7C(C(O6)C)OC8C(O7)CC(=O)C(O8)C)N(C)C)O |
| SMILES (Isomeric) | CC[C@]1(CC(C2=C(C3=C(C=C2C1O)C(=O)C4=C(C3=O)C(=CC=C4)O)O)OC5C[C@@H](C(C(O5)C)OC6C[C@H]7C(C(O6)C)OC8C(O7)CC(=O)C(O8)C)N(C)C)O |
| InChI | InChI=1S/C40H49NO14/c1-7-40(48)15-27(31-21(38(40)47)11-20-32(35(31)46)34(45)30-19(33(20)44)9-8-10-23(30)42)53-28-12-22(41(5)6)36(17(3)49-28)54-29-14-25-37(18(4)50-29)55-39-26(52-25)13-24(43)16(2)51-39/h8-11,16-18,22,25-29,36-39,42,46-48H,7,12-15H2,1-6H3/t16?,17?,18?,22-,25-,26?,27?,28?,29?,36?,37?,38?,39?,40+/m0/s1 |
| InChI Key | AYOLXZYWMYZLAV-ASPNCTAQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C40H49NO14 |
| Molecular Weight | 767.80 g/mol |
| Exact Mass | 767.31530524 g/mol |
| Topological Polar Surface Area (TPSA) | 200.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.95 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| CHEBI:214145 |
| (9R)-7-[(4S)-4-(dimethylamino)-5-[[(10S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione |
![2D Structure of (9R)-7-[(4S)-4-(dimethylamino)-5-[[(10S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/6dd76640-8629-11ee-9d97-cdd6b35458ee.jpg "2D Structure of (9R)-7-[(4S)-4-(dimethylamino)-5-[[(10S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]oxy]-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8018 | 80.18% |
| Caco-2 | - | 0.8696 | 86.96% |
| Blood Brain Barrier | - | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.4015 | 40.15% |
| OATP2B1 inhibitior | - | 0.7176 | 71.76% |
| OATP1B1 inhibitior | + | 0.8474 | 84.74% |
| OATP1B3 inhibitior | + | 0.9451 | 94.51% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.5852 | 58.52% |
| P-glycoprotein inhibitior | + | 0.7441 | 74.41% |
| P-glycoprotein substrate | + | 0.8301 | 83.01% |
| CYP3A4 substrate | + | 0.7394 | 73.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8268 | 82.68% |
| CYP3A4 inhibition | - | 0.8224 | 82.24% |
| CYP2C9 inhibition | - | 0.8802 | 88.02% |
| CYP2C19 inhibition | - | 0.8859 | 88.59% |
| CYP2D6 inhibition | - | 0.8691 | 86.91% |
| CYP1A2 inhibition | - | 0.5646 | 56.46% |
| CYP2C8 inhibition | + | 0.6008 | 60.08% |
| CYP inhibitory promiscuity | - | 0.9336 | 93.36% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5733 | 57.33% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9106 | 91.06% |
| Skin irritation | - | 0.8015 | 80.15% |
| Skin corrosion | - | 0.9358 | 93.58% |
| Ames mutagenesis | + | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4641 | 46.41% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.7750 | 77.50% |
| skin sensitisation | - | 0.9014 | 90.14% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7570 | 75.70% |
| Acute Oral Toxicity (c) | II | 0.4556 | 45.56% |
| Estrogen receptor binding | + | 0.8656 | 86.56% |
| Androgen receptor binding | + | 0.8045 | 80.45% |
| Thyroid receptor binding | + | 0.5145 | 51.45% |
| Glucocorticoid receptor binding | + | 0.8335 | 83.35% |
| Aromatase binding | + | 0.7914 | 79.14% |
| PPAR gamma | + | 0.7986 | 79.86% |
| Honey bee toxicity | - | 0.6805 | 68.05% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9273 | 92.73% |
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 | 99.65% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.27% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.18% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 98.00% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.18% | 95.93% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.82% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.02% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.21% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.88% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.89% | 99.23% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.25% | 96.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.75% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.51% | 90.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 87.07% | 85.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.51% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.45% | 94.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 86.42% | 96.37% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.88% | 94.73% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.75% | 83.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 83.68% | 95.64% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.08% | 99.15% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.83% | 92.94% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.77% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.76% | 85.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.46% | 96.95% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.38% | 96.67% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.75% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.15% | 90.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.13% | 93.03% |
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 | 139587247 |
| LOTUS | LTS0139510 |
| wikiData | Q77561057 |