(1R,5R,6R,13S,21R)-5,13-bis(4-hydroxyphenyl)-17-methoxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,19,21-tetrol
| Internal ID | 0197e707-4827-49f8-9d1a-01c5538d0622 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids |
| IUPAC Name | (1R,5R,6R,13S,21R)-5,13-bis(4-hydroxyphenyl)-17-methoxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,19,21-tetrol |
| SMILES (Canonical) | COC1=CC(=C2C3C(C(OC2=C1)(OC4=C3C5=C(CC(C(O5)C6=CC=C(C=C6)O)O)C(=C4)O)C7=CC=C(C=C7)O)O)O |
| SMILES (Isomeric) | COC1=CC(=C2[C@H]3[C@H]([C@@](OC2=C1)(OC4=C3C5=C(C[C@H]([C@H](O5)C6=CC=C(C=C6)O)O)C(=C4)O)C7=CC=C(C=C7)O)O)O |
| InChI | InChI=1S/C31H26O10/c1-38-18-10-21(35)25-23(11-18)40-31(15-4-8-17(33)9-5-15)30(37)27(25)26-24(41-31)13-20(34)19-12-22(36)28(39-29(19)26)14-2-6-16(32)7-3-14/h2-11,13,22,27-28,30,32-37H,12H2,1H3/t22-,27-,28-,30-,31+/m1/s1 |
| InChI Key | LNFPMGMQGOKWKT-SPPWYIRYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H26O10 |
| Molecular Weight | 558.50 g/mol |
| Exact Mass | 558.15259702 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of (1R,5R,6R,13S,21R)-5,13-bis(4-hydroxyphenyl)-17-methoxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,19,21-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/82a0ddc0-874b-11ee-94b7-8994d8e3bf5b.jpg "2D Structure of (1R,5R,6R,13S,21R)-5,13-bis(4-hydroxyphenyl)-17-methoxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,19,21-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.42% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.52% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.01% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.08% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.21% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.93% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.18% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.54% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.70% | 95.56% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 87.26% | 98.44% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.00% | 90.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.51% | 97.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.65% | 98.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.62% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.83% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.72% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.75% | 94.00% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 80.79% | 91.79% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.52% | 91.07% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.22% | 93.99% |
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.
| Cassipourea gummiflua |
| PubChem | 162946174 |
| LOTUS | LTS0210928 |
| wikiData | Q105154314 |