(5aS,10aR)-2-[(1S,5S,6R)-5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one
| Internal ID | ddec5926-a0df-47c1-9da3-8630629ff926 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | (5aS,10aR)-2-[(1S,5S,6R)-5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one |
| SMILES (Canonical) | CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C4=C(C=C3)OC(CC4)(C)C)O)C5=C(C6=C(C=C5O)OC7(C8=C(C=C(C=C8)O)OC7(C6=O)O)CC=C(C)C)O |
| SMILES (Isomeric) | CC1=C[C@@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C4=C(C=C3)OC(CC4)(C)C)O)C5=C(C6=C(C=C5O)O[C@]7(C8=C(C=C(C=C8)O)O[C@]7(C6=O)O)CC=C(C)C)O |
| InChI | InChI=1S/C45H44O12/c1-21(2)12-15-44-30-10-7-24(47)19-34(30)57-45(44,54)42(53)38-35(56-44)20-32(49)37(41(38)52)29-17-22(3)16-28(25-8-6-23(46)18-31(25)48)36(29)40(51)27-9-11-33-26(39(27)50)13-14-43(4,5)55-33/h6-12,17-20,28-29,36,46-50,52,54H,13-16H2,1-5H3/t28-,29+,36-,44+,45+/m1/s1 |
| InChI Key | HNSXDQKWZZPTBC-IDYHGMLLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H44O12 |
| Molecular Weight | 776.80 g/mol |
| Exact Mass | 776.28327683 g/mol |
| Topological Polar Surface Area (TPSA) | 203.00 Ų |
| XlogP | 7.70 |
| There are no found synonyms. |
![2D Structure of (5aS,10aR)-2-[(1S,5S,6R)-5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/fa5b1a80-87f2-11ee-9453-5f04b9ab12c5.jpg "2D Structure of (5aS,10aR)-2-[(1S,5S,6R)-5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one")
| 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 | 99.88% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.58% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.51% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.42% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.72% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.87% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.63% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.58% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.02% | 86.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.01% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.58% | 100.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 90.71% | 95.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.15% | 99.23% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 89.66% | 85.00% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 89.19% | 91.38% |
| CHEMBL233 | P35372 | Mu opioid receptor | 89.19% | 97.93% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.11% | 89.05% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.04% | 90.71% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.80% | 93.99% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.87% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.75% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.11% | 90.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 85.79% | 99.35% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.42% | 98.75% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.03% | 82.38% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.35% | 95.89% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 83.22% | 97.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.05% | 89.50% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.45% | 91.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.87% | 92.62% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.82% | 91.24% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 81.59% | 85.49% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.41% | 85.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.69% | 95.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.66% | 94.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.18% | 88.56% |
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.
| Morus cathayana |
| PubChem | 162995413 |
| LOTUS | LTS0076604 |
| wikiData | Q105031047 |