(1R,5R,6R,7S,13S,15R,20S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,16,18-pentaene-6,9,17,19,21-pentol
| Internal ID | 74410b31-f786-4adc-8ec3-b41b4f5f0bd1 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids |
| IUPAC Name | (1R,5R,6R,7S,13S,15R,20S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,16,18-pentaene-6,9,17,19,21-pentol |
| SMILES (Canonical) | C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C3C(=CC5=C4C6C7C(C=C(C=C7O)O)OC(C6O)(O5)C8=CC(=C(C=C8)O)O)O)C9=CC(=C(C=C9)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O |
| SMILES (Isomeric) | C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C3C(=CC5=C4[C@H]6[C@H]7[C@@H](C=C(C=C7O)O)O[C@]([C@@H]6O)(O5)C8=CC(=C(C=C8)O)O)O)C9=CC(=C(C=C9)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O |
| InChI | InChI=1S/C45H38O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-29(56)35-37(39(58)41(61-43(35)36)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-30(57)40(60-42(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,30-31,33,37-41,44,46-59H,12H2/t30-,31-,33-,37+,38-,39-,40-,41-,44-,45+/m1/s1 |
| InChI Key | SMAJFDDDFPFRSE-LQXFSAJCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H38O18 |
| Molecular Weight | 866.80 g/mol |
| Exact Mass | 866.20581436 g/mol |
| Topological Polar Surface Area (TPSA) | 320.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of (1R,5R,6R,7S,13S,15R,20S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,16,18-pentaene-6,9,17,19,21-pentol](https://plantaedb.com/storage/docs/compounds/2023/11/4c8bfa70-8548-11ee-9c46-255458334023.jpg "2D Structure of (1R,5R,6R,7S,13S,15R,20S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,16,18-pentaene-6,9,17,19,21-pentol")
| 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 | 99.76% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.33% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.89% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.94% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.28% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.03% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.03% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.97% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.15% | 95.93% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.10% | 94.62% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.63% | 97.93% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.58% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.07% | 98.75% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.72% | 85.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.38% | 95.56% |
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.
| Cinnamomum verum |
| PubChem | 162935107 |
| LOTUS | LTS0112558 |
| wikiData | Q105255790 |