2-[[(5S,6R)-5-[(2S,3R,4S,5S,6S)-5-amino-3-hydroxy-6-methyl-4-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]acetic acid
| Internal ID | 77052c43-2d30-4c46-8084-f531fbfee178 |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | 2-[[(5S,6R)-5-[(2S,3R,4S,5S,6S)-5-amino-3-hydroxy-6-methyl-4-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H40N2O18/c1-10-4-16-23(30(49)20(10)36(53)40-8-19(43)44)22-14(7-15-24(31(22)50)27(46)13-5-12(54-3)6-17(41)21(13)26(15)45)28(47)34(16)57-38-33(52)35(25(39)11(2)56-38)58-37-32(51)29(48)18(42)9-55-37/h4-7,11,18,25,28-29,32-35,37-38,41-42,47-52H,8-9,39H2,1-3H3,(H,40,53)(H,43,44)/t11-,18+,25-,28+,29+,32+,33+,34-,35-,37+,38-/m0/s1 |
| InChI Key | HELMFNXPQUQJFY-ZJGAXKGTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H40N2O18 |
| Molecular Weight | 812.70 g/mol |
| Exact Mass | 812.22761243 g/mol |
| Topological Polar Surface Area (TPSA) | 335.00 Ų |
| XlogP | -2.80 |
| There are no found synonyms. |
![2D Structure of 2-[[(5S,6R)-5-[(2S,3R,4S,5S,6S)-5-amino-3-hydroxy-6-methyl-4-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/559477e0-8708-11ee-84d0-473774d4de3e.jpg "2D Structure of 2-[[(5S,6R)-5-[(2S,3R,4S,5S,6S)-5-amino-3-hydroxy-6-methyl-4-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]acetic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 99.58% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.72% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.60% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 97.02% | 90.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 96.23% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.91% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.58% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.35% | 89.00% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 94.22% | 98.44% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.78% | 96.77% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.45% | 99.15% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 92.88% | 96.21% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 92.14% | 91.07% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.18% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.29% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.63% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.46% | 90.71% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 88.37% | 87.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.25% | 96.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.39% | 94.42% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.11% | 99.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.63% | 95.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.53% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.88% | 97.09% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 83.68% | 92.68% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.35% | 97.36% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.16% | 95.89% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.51% | 96.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.26% | 96.90% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.02% | 86.33% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 162934938 |
| LOTUS | LTS0206395 |
| wikiData | Q105026887 |