2-[[1,6,9,14-Tetrahydroxy-5-[3-hydroxy-6-methyl-5-(methylamino)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 | 67aed28d-4024-49d4-bec5-14f891ca6bfb |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | 2-[[1,6,9,14-tetrahydroxy-5-[3-hydroxy-6-methyl-5-(methylamino)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H46N2O19/c1-11-6-18-24(31(50)21(11)38(55)43-12(2)39(56)57)23-16(9-17-25(32(23)51)28(47)15-7-14(58-5)8-19(45)22(15)27(17)46)29(48)36(18)61-41-35(54)37(26(42-4)13(3)59-41)62-40-34(53)33(52)30(49)20(10-44)60-40/h6-9,12-13,20,26,29-30,33-37,40-42,44-45,48-54H,10H2,1-5H3,(H,43,55)(H,56,57) |
| InChI Key | GHJAVLVTKGUJCU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H46N2O19 |
| Molecular Weight | 870.80 g/mol |
| Exact Mass | 870.26947724 g/mol |
| Topological Polar Surface Area (TPSA) | 341.00 Ų |
| XlogP | -2.00 |
| There are no found synonyms. |
![2D Structure of 2-[[1,6,9,14-Tetrahydroxy-5-[3-hydroxy-6-methyl-5-(methylamino)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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/2023/11/3eac2880-8559-11ee-a483-5d56c82cb980.jpg "2D Structure of 2-[[1,6,9,14-Tetrahydroxy-5-[3-hydroxy-6-methyl-5-(methylamino)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 | 99.16% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.61% | 98.95% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 97.21% | 96.21% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 97.05% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.53% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.06% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.09% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.30% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.54% | 85.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.41% | 91.07% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.14% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.73% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.64% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.72% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.60% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.18% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.16% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.50% | 93.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.43% | 96.90% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.42% | 95.50% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.15% | 81.11% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 81.10% | 92.68% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.01% | 97.36% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.94% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.61% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.54% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.42% | 96.38% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.36% | 85.00% |
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 | 85077178 |
| LOTUS | LTS0100283 |
| wikiData | Q104167170 |