(1S,9R,13R,21S)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol
| Internal ID | a7faf6df-e58f-4a0a-9f20-f8a5d48e6ebd |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavans > 3-prenylated flavans |
| IUPAC Name | (1S,9R,13R,21S)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol |
| SMILES (Canonical) | CC1=CC2C3C(C1)C4=C(C=C(C=C4)O)OC3(OC5=CC(=CC(=C25)O)C=CC6=C(C=C(C=C6)O)O)C7=C(C(=C(C=C7)O)CC=C(C)C)O |
| SMILES (Isomeric) | CC1=C[C@@H]2[C@@H]3[C@@H](C1)C4=C(C=C(C=C4)O)O[C@@]3(OC5=CC(=CC(=C25)O)/C=C/C6=C(C=C(C=C6)O)O)C7=C(C(=C(C=C7)O)CC=C(C)C)O |
| InChI | InChI=1S/C39H36O8/c1-20(2)4-10-27-31(42)13-12-30(38(27)45)39-37-28(26-11-9-25(41)19-34(26)46-39)14-21(3)15-29(37)36-33(44)16-22(17-35(36)47-39)5-6-23-7-8-24(40)18-32(23)43/h4-9,11-13,15-19,28-29,37,40-45H,10,14H2,1-3H3/b6-5+/t28-,29-,37-,39+/m0/s1 |
| InChI Key | LNWIREADZWQAFH-RTNZXRMLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H36O8 |
| Molecular Weight | 632.70 g/mol |
| Exact Mass | 632.24101810 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 7.80 |
| There are no found synonyms. |
![2D Structure of (1S,9R,13R,21S)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol](https://plantaedb.com/storage/docs/compounds/2023/11/5b881fe0-8629-11ee-ba79-85b11d534719.jpg "2D Structure of (1S,9R,13R,21S)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol")
| 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 | 99.85% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.49% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.75% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.83% | 89.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.77% | 95.17% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 93.24% | 91.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.43% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.72% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.65% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.60% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.46% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.42% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.96% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.68% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.58% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.42% | 100.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.67% | 89.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.89% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.76% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 84.60% | 90.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.97% | 90.71% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.23% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.18% | 99.23% |
| CHEMBL236 | P41143 | Delta opioid receptor | 81.88% | 99.35% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.42% | 91.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.32% | 93.56% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.12% | 96.39% |
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.
| Sorocea guilleminiana |
| PubChem | 163186798 |
| LOTUS | LTS0041677 |
| wikiData | Q105154536 |