rel-(6aR,13aR,14dR,14eR)-6a,13a,14d,14e-Tetrahydro-6a,13a-dihydroxy-1,8-diphenylnaphtho[8,1,2-hij]naphtho[8',1',2':7,8,1][2]benzopyrano[5,4,3-cde][2]benzopyran-7,14-dione
| Internal ID | fb651ff9-3f62-4920-a3cb-61d2354f0a05 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans |
| IUPAC Name | (1S,13S,14S,26S)-1,14-dihydroxy-9,22-diphenyl-2,15-dioxaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaene-27,28-dione |
| SMILES (Canonical) | C1=CC=C(C=C1)C2=C3C4=C(C=C2)C=CC5=C4C6C7C8=C(C=CC9=C8C(=C(C=C9)C1=CC=CC=C1)C(=O)C7(O5)O)OC6(C3=O)O |
| SMILES (Isomeric) | C1=CC=C(C=C1)C2=C3C4=C(C=C2)C=CC5=C4[C@@H]6[C@H]7C8=C(C=CC9=C8C(=C(C=C9)C1=CC=CC=C1)C(=O)[C@]7(O5)O)O[C@@]6(C3=O)O |
| InChI | InChI=1S/C38H22O6/c39-35-29-23(19-7-3-1-4-8-19)15-11-21-13-17-25-31(27(21)29)33-34-32-26(43-37(33,35)41)18-14-22-12-16-24(20-9-5-2-6-10-20)30(28(22)32)36(40)38(34,42)44-25/h1-18,33-34,41-42H/t33-,34-,37+,38+/m1/s1 |
| InChI Key | YOXXPZVESHZYHK-HVYOWVPISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H22O6 |
| Molecular Weight | 574.60 g/mol |
| Exact Mass | 574.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 6.70 |
| 221287-38-3 |
| rel-(6aR,13aR,14dR,14eR)-6a,13a,14d,14e-Tetrahydro-6a,13a-dihydroxy-1,8-diphenylnaphtho[8,1,2-hij]naphtho[8',1',2':7,8,1][2]benzopyrano[5,4,3-cde][2]benzopyran-7,14-dione |
![2D Structure of rel-(6aR,13aR,14dR,14eR)-6a,13a,14d,14e-Tetrahydro-6a,13a-dihydroxy-1,8-diphenylnaphtho[8,1,2-hij]naphtho[8',1',2':7,8,1][2]benzopyrano[5,4,3-cde][2]benzopyran-7,14-dione](https://plantaedb.com/storage/docs/compounds/2023/11/f4313280-8702-11ee-ae20-1faef8434659.jpg "2D Structure of rel-(6aR,13aR,14dR,14eR)-6a,13a,14d,14e-Tetrahydro-6a,13a-dihydroxy-1,8-diphenylnaphtho[8,1,2-hij]naphtho[8',1',2':7,8,1][2]benzopyrano[5,4,3-cde][2]benzopyran-7,14-dione")
| 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 | 98.43% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.75% | 98.95% |
| CHEMBL240 | Q12809 | HERG | 94.03% | 89.76% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.11% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.61% | 99.23% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 88.49% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.84% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.77% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.82% | 94.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.37% | 91.49% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.40% | 96.67% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.72% | 83.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.08% | 89.63% |
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.
| Musa acuminata |
| PubChem | 101421177 |
| LOTUS | LTS0188474 |
| wikiData | Q105351598 |