[3-Acetyloxy-2-methyl-6-(2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-4,12(17),13,15-tetraen-14-yl)oxan-4-yl] 10-[(4,7-dihydroxy-2-oxochromen-3-yl)amino]-10-oxodeca-2,4,6,8-tetraenoate
| Internal ID | f9af8e2e-f624-41bd-9589-2d54a7365a57 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins > 7-hydroxycoumarins |
| IUPAC Name | [3-acetyloxy-2-methyl-6-(2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-4,12(17),13,15-tetraen-14-yl)oxan-4-yl] 10-[(4,7-dihydroxy-2-oxochromen-3-yl)amino]-10-oxodeca-2,4,6,8-tetraenoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H43NO18/c1-21-16-31(50)45(60)43(59,19-21)20-32(51)44-41(57)35-27(40(56)46(44,45)65-44)15-14-25(37(35)54)29-18-30(39(22(2)61-29)62-23(3)48)63-34(53)11-9-7-5-4-6-8-10-33(52)47-36-38(55)26-13-12-24(49)17-28(26)64-42(36)58/h4-17,22,29-30,32,39,41,49,51,54-55,57,59-60H,18-20H2,1-3H3,(H,47,52) |
| InChI Key | BYRCKZGAZLSMGB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H43NO18 |
| Molecular Weight | 897.80 g/mol |
| Exact Mass | 897.24801352 g/mol |
| Topological Polar Surface Area (TPSA) | 306.00 Ų |
| XlogP | 0.20 |
| There are no found synonyms. |
![2D Structure of [3-Acetyloxy-2-methyl-6-(2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-4,12(17),13,15-tetraen-14-yl)oxan-4-yl] 10-[(4,7-dihydroxy-2-oxochromen-3-yl)amino]-10-oxodeca-2,4,6,8-tetraenoate](https://plantaedb.com/storage/docs/compounds/2023/11/70b543a0-862a-11ee-a890-07cf006edbe9.jpg "2D Structure of [3-Acetyloxy-2-methyl-6-(2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-4,12(17),13,15-tetraen-14-yl)oxan-4-yl] 10-[(4,7-dihydroxy-2-oxochromen-3-yl)amino]-10-oxodeca-2,4,6,8-tetraenoate")
| 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 | 99.86% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 98.99% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.18% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.81% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.23% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.74% | 99.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 94.48% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.37% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.98% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.82% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.08% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.52% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.99% | 91.19% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.85% | 85.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.24% | 94.45% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 88.64% | 85.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.93% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.30% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.09% | 91.07% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 85.58% | 96.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.67% | 97.33% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 83.92% | 97.53% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.77% | 99.17% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 83.55% | 91.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.26% | 94.42% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.70% | 99.15% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.98% | 89.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.23% | 94.33% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.37% | 90.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.20% | 94.73% |
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 | 76169772 |
| LOTUS | LTS0065730 |
| wikiData | Q103817146 |