(2R)-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[3-hydroxy-6-methyl-5-(methylamino)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
| Internal ID | 04643667-4eda-4632-965e-a17ae5c51f0a |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | (2R)-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[3-hydroxy-6-methyl-5-(methylamino)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)NC(C)C(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)OC7C(C(C(CO7)O)O)O)NC |
| SMILES (Isomeric) | CC1C(C(C(C(O1)O[C@@H]2[C@H](C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)N[C@H](C)C(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)OC7C(C(C(CO7)O)O)O)NC |
| InChI | InChI=1S/C40H44N2O18/c1-11-6-18-24(31(49)21(11)37(53)42-12(2)38(54)55)23-16(9-17-25(32(23)50)28(46)15-7-14(56-5)8-19(43)22(15)27(17)45)29(47)35(18)59-40-34(52)36(26(41-4)13(3)58-40)60-39-33(51)30(48)20(44)10-57-39/h6-9,12-13,20,26,29-30,33-36,39-41,43-44,47-52H,10H2,1-5H3,(H,42,53)(H,54,55)/t12-,13?,20?,26?,29+,30?,33?,34?,35+,36?,39?,40?/m1/s1 |
| InChI Key | WPICPWIIIBCXCV-PLLGNJIXSA-N |
| Popularity | 75 references in papers |
| Molecular Formula | C40H44N2O18 |
| Molecular Weight | 840.80 g/mol |
| Exact Mass | 840.25891256 g/mol |
| Topological Polar Surface Area (TPSA) | 321.00 Ų |
| XlogP | -1.90 |
| There are no found synonyms. |
![2D Structure of (2R)-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[3-hydroxy-6-methyl-5-(methylamino)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/926c4a00-8611-11ee-88f1-77d822deeb60.jpg "2D Structure of (2R)-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[3-hydroxy-6-methyl-5-(methylamino)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic 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 | 99.31% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.45% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 97.33% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.42% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.38% | 95.56% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 94.43% | 85.31% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 94.38% | 91.07% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 94.04% | 96.21% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.41% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.69% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.68% | 94.73% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.17% | 96.38% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.03% | 96.77% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.65% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.41% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.74% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.31% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.98% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.43% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.04% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.83% | 95.89% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 84.61% | 87.67% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.92% | 93.40% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.75% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.25% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.24% | 97.14% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 83.12% | 92.68% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.90% | 97.36% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 82.51% | 95.64% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.33% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.86% | 93.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.86% | 95.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.31% | 96.90% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.74% | 92.50% |
| CHEMBL5028 | O14672 | ADAM10 | 80.13% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.08% | 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.
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| There are no matching plants. |
| PubChem | 129653512 |
| LOTUS | LTS0060408 |
| wikiData | Q104396655 |