(1S,9R,13R,21S)-7,17-dihydroxy-1-(5-hydroxy-2,2-dimethylchromen-8-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,10,14(19),15,17-heptaene-5-carbaldehyde
| Internal ID | b15eeda3-0c26-4c26-b836-78cf57eb8b10 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavans > 3-prenylated flavans |
| IUPAC Name | (1S,9R,13R,21S)-7,17-dihydroxy-1-(5-hydroxy-2,2-dimethylchromen-8-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,10,14(19),15,17-heptaene-5-carbaldehyde |
| SMILES (Canonical) | CC1=CC2C3C(C1)C4=C(C=C(C=C4)O)OC3(OC5=CC(=CC(=C25)O)C=O)C6=C7C(=C(C=C6)O)C=CC(O7)(C)C |
| 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=O)C6=C7C(=C(C=C6)O)C=CC(O7)(C)C |
| InChI | InChI=1S/C32H28O7/c1-16-10-21-19-5-4-18(34)14-26(19)37-32(23-6-7-24(35)20-8-9-31(2,3)39-30(20)23)29(21)22(11-16)28-25(36)12-17(15-33)13-27(28)38-32/h4-9,11-15,21-22,29,34-36H,10H2,1-3H3/t21-,22-,29-,32+/m0/s1 |
| InChI Key | RYHSERHDCIACPJ-GQNLBUSSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H28O7 |
| Molecular Weight | 524.60 g/mol |
| Exact Mass | 524.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of (1S,9R,13R,21S)-7,17-dihydroxy-1-(5-hydroxy-2,2-dimethylchromen-8-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,10,14(19),15,17-heptaene-5-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/a3cc8fc0-8705-11ee-bcb1-337c042fe0f3.jpg "2D Structure of (1S,9R,13R,21S)-7,17-dihydroxy-1-(5-hydroxy-2,2-dimethylchromen-8-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,10,14(19),15,17-heptaene-5-carbaldehyde")
| 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 | 99.05% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.62% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.06% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.76% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.31% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.64% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.15% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.62% | 100.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.30% | 93.40% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.65% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.63% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.89% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.60% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.56% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.93% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.89% | 86.33% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 84.92% | 91.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.84% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.48% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.36% | 93.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.11% | 85.14% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 82.72% | 95.62% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.62% | 89.62% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.48% | 97.93% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 81.46% | 95.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.89% | 85.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.27% | 100.00% |
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.
| Sorocea guilleminiana |
| PubChem | 162949121 |
| LOTUS | LTS0174348 |
| wikiData | Q105247602 |