(3R)-4-[(1S,6R,8S,13R)-1-acetyloxy-10,15,20,22-tetrahydroxy-6-(2-methoxy-2-oxoethyl)-8-methyl-12,17,18-trioxo-7-oxahexacyclo[11.10.1.02,11.04,9.014,23.016,21]tetracosa-2(11),3,9,14(23),15,19,21-heptaen-19-yl]-3-hydroxybutanoic acid
| Internal ID | 080a046e-66e2-4343-b174-7c99a61a3ba7 |
| Taxonomy | Lignans, neolignans and related compounds |
| IUPAC Name | (3R)-4-[(1S,6R,8S,13R)-1-acetyloxy-10,15,20,22-tetrahydroxy-6-(2-methoxy-2-oxoethyl)-8-methyl-12,17,18-trioxo-7-oxahexacyclo[11.10.1.02,11.04,9.014,23.016,21]tetracosa-2(11),3,9,14(23),15,19,21-heptaen-19-yl]-3-hydroxybutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H30O15/c1-10-20-12(4-14(47-10)8-19(38)46-3)5-17-22(29(20)42)27(40)16-9-33(17,48-11(2)34)25-21(16)30(43)24-23(31(25)44)26(39)15(28(41)32(24)45)6-13(35)7-18(36)37/h5,10,13-14,16,35,39,42-44H,4,6-9H2,1-3H3,(H,36,37)/t10-,13+,14+,16+,33-/m0/s1 |
| InChI Key | GXFLRVXTGPJNOE-GTRRVXLWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H30O15 |
| Molecular Weight | 666.60 g/mol |
| Exact Mass | 666.15847025 g/mol |
| Topological Polar Surface Area (TPSA) | 251.00 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
![2D Structure of (3R)-4-[(1S,6R,8S,13R)-1-acetyloxy-10,15,20,22-tetrahydroxy-6-(2-methoxy-2-oxoethyl)-8-methyl-12,17,18-trioxo-7-oxahexacyclo[11.10.1.02,11.04,9.014,23.016,21]tetracosa-2(11),3,9,14(23),15,19,21-heptaen-19-yl]-3-hydroxybutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/31f66a90-85c0-11ee-b1b5-77d179ef8a32.jpg "2D Structure of (3R)-4-[(1S,6R,8S,13R)-1-acetyloxy-10,15,20,22-tetrahydroxy-6-(2-methoxy-2-oxoethyl)-8-methyl-12,17,18-trioxo-7-oxahexacyclo[11.10.1.02,11.04,9.014,23.016,21]tetracosa-2(11),3,9,14(23),15,19,21-heptaen-19-yl]-3-hydroxybutanoic 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.62% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.60% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.43% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.81% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.54% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.51% | 89.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 90.90% | 99.35% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.99% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.62% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.67% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.98% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.76% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.49% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.19% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.22% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.52% | 93.04% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.50% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.16% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.05% | 90.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.82% | 94.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.55% | 96.00% |
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 | 102267544 |
| LOTUS | LTS0095208 |
| wikiData | Q105023035 |