2-[(2R,3R,4S)-8-[(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-6,9,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-7-yl]-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]acetic acid
| Internal ID | 9646f04d-91a0-435a-b48d-f92a6503c0b1 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids |
| IUPAC Name | 2-[(2R,3R,4S)-8-[(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-6,9,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-7-yl]-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C47H38O20/c48-18-10-26(55)34-30(11-18)66-47(17-3-6-22(51)25(54)9-17)46(63)39(34)37-31(67-47)14-29(58)36-38(41(62)43(65-45(36)37)16-2-5-21(50)24(53)8-16)35-28(57)13-27(56)33-19(12-32(59)60)40(61)42(64-44(33)35)15-1-4-20(49)23(52)7-15/h1-11,13-14,19,38-43,46,48-58,61-63H,12H2,(H,59,60)/t19-,38-,39+,40+,41+,42+,43+,46+,47-/m0/s1 |
| InChI Key | PCFVIHJYMQZKLI-YHWZNFJUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C47H38O20 |
| Molecular Weight | 922.80 g/mol |
| Exact Mass | 922.19564360 g/mol |
| Topological Polar Surface Area (TPSA) | 357.00 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of 2-[(2R,3R,4S)-8-[(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-6,9,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-7-yl]-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/8774f300-83e6-11ee-afc9-11e6c1152089.jpg "2D Structure of 2-[(2R,3R,4S)-8-[(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-6,9,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-7-yl]-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]acetic 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 | 99.13% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.93% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.59% | 94.62% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.22% | 99.15% |
| CHEMBL233 | P35372 | Mu opioid receptor | 90.87% | 97.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.68% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.79% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.25% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.10% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.85% | 91.49% |
| CHEMBL236 | P41143 | Delta opioid receptor | 85.41% | 99.35% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.42% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.87% | 90.00% |
| CHEMBL3194 | P02766 | Transthyretin | 82.11% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.98% | 94.45% |
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.
| Arachniodes carvifolia |
| PubChem | 163087453 |
| LOTUS | LTS0222277 |
| wikiData | Q105205701 |