4-[(3S,3aS,6S,6aS)-6-[(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
| Internal ID | 25bf6de3-6c09-4c45-bb1b-142306989bcb |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | 4-[(3S,3aS,6S,6aS)-6-[(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol |
| SMILES (Canonical) | COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)C4C5COC(C5CO4)C6=CC(=C(C=C6)O)OC |
| SMILES (Isomeric) | COC1=CC(=CC2=C1O[C@@H]([C@@H]2CO)C3=CC(=C(C=C3)O)OC)[C@@H]4[C@@H]5CO[C@@H]([C@@H]5CO4)C6=CC(=C(C=C6)O)OC |
| InChI | InChI=1S/C30H32O9/c1-34-24-9-15(4-6-22(24)32)27-20-13-38-28(21(20)14-37-27)17-8-18-19(12-31)29(39-30(18)26(11-17)36-3)16-5-7-23(33)25(10-16)35-2/h4-11,19-21,27-29,31-33H,12-14H2,1-3H3/t19-,20-,21-,27-,28-,29-/m1/s1 |
| InChI Key | ZEGGILOUCOCTCV-MNSDYEITSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H32O9 |
| Molecular Weight | 536.60 g/mol |
| Exact Mass | 536.20463259 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of 4-[(3S,3aS,6S,6aS)-6-[(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol](https://plantaedb.com/storage/docs/compounds/2023/11/21039910-8363-11ee-af8a-3978b3b70bca.jpg "2D Structure of 4-[(3S,3aS,6S,6aS)-6-[(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol")
| 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 | 98.49% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.35% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.63% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.90% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.36% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.40% | 89.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.12% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.73% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.49% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.15% | 86.92% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.00% | 92.94% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.38% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.32% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.77% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.51% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.21% | 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.
| Abies nephrolepis |
| Hedyotis lawsoniae |
| PubChem | 163025638 |
| LOTUS | LTS0152138 |
| wikiData | Q105373206 |