(5R,6S,7S,8R,10S,16S,18R,20R,21S,22S,23R,25S)-8,23-bis(hydroxymethyl)-16-(4-methoxyphenyl)-13-methyl-4,9,11,15,19,24,26-heptaoxahexacyclo[12.12.1.02,12.05,10.018,27.020,25]heptacosa-1,12,14(27)-triene-6,7,21,22-tetrol
| Internal ID | 04d82ee8-8aac-4f7c-a117-bd261ce5017d |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 4-O-methylated flavonoids |
| IUPAC Name | (5R,6S,7S,8R,10S,16S,18R,20R,21S,22S,23R,25S)-8,23-bis(hydroxymethyl)-16-(4-methoxyphenyl)-13-methyl-4,9,11,15,19,24,26-heptaoxahexacyclo[12.12.1.02,12.05,10.018,27.020,25]heptacosa-1,12,14(27)-triene-6,7,21,22-tetrol |
| SMILES (Canonical) | CC1=C2C(=C3C4=C1OC(CC4OC5C(C(C(OC5O3)CO)O)O)C6=CC=C(C=C6)OC)COC7C(C(C(OC7O2)CO)O)O |
| SMILES (Isomeric) | CC1=C2C(=C3C4=C1O[C@@H](C[C@H]4O[C@@H]5[C@H]([C@@H]([C@H](O[C@H]5O3)CO)O)O)C6=CC=C(C=C6)OC)CO[C@@H]7[C@H]([C@@H]([C@H](O[C@H]7O2)CO)O)O |
| InChI | InChI=1S/C30H36O14/c1-11-24-14(10-38-27-22(35)20(33)17(8-31)41-29(27)43-24)26-19-16(40-28-23(36)21(34)18(9-32)42-30(28)44-26)7-15(39-25(11)19)12-3-5-13(37-2)6-4-12/h3-6,15-18,20-23,27-36H,7-10H2,1-2H3/t15-,16+,17+,18+,20+,21+,22-,23-,27+,28+,29-,30-/m0/s1 |
| InChI Key | PSUFFFBHZMUIIE-JILLVROUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H36O14 |
| Molecular Weight | 620.60 g/mol |
| Exact Mass | 620.21050582 g/mol |
| Topological Polar Surface Area (TPSA) | 195.00 Ų |
| XlogP | -0.20 |
| There are no found synonyms. |
![2D Structure of (5R,6S,7S,8R,10S,16S,18R,20R,21S,22S,23R,25S)-8,23-bis(hydroxymethyl)-16-(4-methoxyphenyl)-13-methyl-4,9,11,15,19,24,26-heptaoxahexacyclo[12.12.1.02,12.05,10.018,27.020,25]heptacosa-1,12,14(27)-triene-6,7,21,22-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/6697fdb0-85b6-11ee-8ecb-cdf46fea37e8.jpg "2D Structure of (5R,6S,7S,8R,10S,16S,18R,20R,21S,22S,23R,25S)-8,23-bis(hydroxymethyl)-16-(4-methoxyphenyl)-13-methyl-4,9,11,15,19,24,26-heptaoxahexacyclo[12.12.1.02,12.05,10.018,27.020,25]heptacosa-1,12,14(27)-triene-6,7,21,22-tetrol")
| 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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.17% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.09% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.81% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.77% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.63% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.35% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.86% | 86.92% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.57% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.56% | 94.45% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.81% | 97.36% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.18% | 94.00% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 101781580 |
| LOTUS | LTS0078996 |
| wikiData | Q105214395 |