(6aR,11aR)-8-[1-[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]ethenyl]-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
PubChem CID: 162842380
Connections displayed (default: 10).
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| Topological Polar Surface Area | 153.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1620.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6aR,11aR)-8-[1-[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]ethenyl]-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol |
| Prediction Hob | 0.0 |
| Xlogp | 13.3 |
| Molecular Formula | C51H54O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IFTKTULJHYNZFN-JNDMVHLXSA-N |
| Fcsp3 | 0.2941176470588235 |
| Logs | -1.411 |
| Rotatable Bond Count | 11.0 |
| Logd | 5.53 |
| Compound Name | (6aR,11aR)-8-[1-[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]ethenyl]-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 810.377 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 810.377 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 811.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -12.8478008 |
| Inchi | InChI=1S/C51H54O9/c1-25(2)10-14-30-18-36(42(54)22-40(30)52)51-45(38-21-43(55)47(57)33(49(38)60-51)17-13-28(7)8)29(9)34-20-35-39-24-58-44-23-41(53)31(15-11-26(3)4)19-37(44)50(39)59-48(35)32(46(34)56)16-12-27(5)6/h10-13,18-23,39,50,52-57H,9,14-17,24H2,1-8H3/t39-,50-/m0/s1 |
| Smiles | CC(=CCC1=CC2=C(C=C1O)OC[C@@H]3[C@H]2OC4=C(C(=C(C=C34)C(=C)C5=C(OC6=C(C(=C(C=C56)O)O)CC=C(C)C)C7=C(C=C(C(=C7)CC=C(C)C)O)O)O)CC=C(C)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Teucrium Betonicum (Plant) Rel Props:Source_db:cmaup_ingredients