[5-Hydroxy-6-[4-hydroxy-3-[[2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
| Internal ID | f2954f3b-96a6-4db8-810c-6d1114e38f4f |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Coumarin glycosides |
| IUPAC Name | [5-hydroxy-6-[4-hydroxy-3-[[2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate |
| SMILES (Canonical) | CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC4=C(C=C3)OC(C4)C(C)(C)O)OC5C(C(C(C(O5)(C)C)OC)OC(=O)N)O |
| SMILES (Isomeric) | CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC4=C(C=C3)OC(C4)C(C)(C)O)OC5C(C(C(C(O5)(C)C)OC)OC(=O)N)O |
| InChI | InChI=1S/C31H36N2O12/c1-13-17(42-28-22(35)24(44-29(32)38)25(40-6)31(4,5)45-28)10-8-16-21(34)20(27(37)43-23(13)16)33-26(36)14-7-9-18-15(11-14)12-19(41-18)30(2,3)39/h7-11,19,22,24-25,28,34-35,39H,12H2,1-6H3,(H2,32,38)(H,33,36) |
| InChI Key | QABCYUIASODPGV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H36N2O12 |
| Molecular Weight | 628.60 g/mol |
| Exact Mass | 628.22682459 g/mol |
| Topological Polar Surface Area (TPSA) | 205.00 Ų |
| XlogP | 1.80 |
| There are no found synonyms. |
![2D Structure of [5-Hydroxy-6-[4-hydroxy-3-[[2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate](https://plantaedb.com/storage/docs/compounds/2023/11/95f97130-874b-11ee-ab96-73f90b4b5bb2.jpg "2D Structure of [5-Hydroxy-6-[4-hydroxy-3-[[2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate")
| 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 | 99.68% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.91% | 91.49% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 97.76% | 89.34% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 96.72% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.47% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.29% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 94.99% | 91.07% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.62% | 94.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 93.28% | 96.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.94% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.92% | 85.14% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 92.69% | 85.83% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.44% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.31% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.91% | 97.09% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 88.15% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.98% | 94.73% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.33% | 94.42% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.14% | 99.17% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 85.93% | 94.01% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.82% | 98.75% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.14% | 89.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.91% | 100.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.86% | 96.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.77% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.12% | 99.23% |
| CHEMBL3232685 | O00257 | E3 SUMO-protein ligase CBX4 | 82.67% | 93.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.57% | 95.71% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.04% | 96.90% |
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 | 76213532 |
| LOTUS | LTS0082347 |
| wikiData | Q104195624 |