9,9'-di-O-E-p-Coumaroyl-(8R,8R')-secoisolariciresinol
PubChem CID: 137628608
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| Compound Synonyms | CHEMBL4214078, 9,9'-di-O-E-p-Coumaroyl-(8R,8R')-secoisolariciresinol |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 935.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybutyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 7.1 |
| Molecular Formula | C38H38O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZVXYGPURDSESHS-MXNJMUDOSA-N |
| Fcsp3 | 0.2105263157894736 |
| Logs | -3.729 |
| Rotatable Bond Count | 17.0 |
| Logd | 4.781 |
| Compound Name | 9,9'-di-O-E-p-Coumaroyl-(8R,8R')-secoisolariciresinol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 654.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 654.246 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 654.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.632814400000002 |
| Inchi | InChI=1S/C38H38O10/c1-45-35-21-27(7-15-33(35)41)19-29(23-47-37(43)17-9-25-3-11-31(39)12-4-25)30(20-28-8-16-34(42)36(22-28)46-2)24-48-38(44)18-10-26-5-13-32(40)14-6-26/h3-18,21-22,29-30,39-42H,19-20,23-24H2,1-2H3/b17-9+,18-10+/t29-,30-/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)C[C@H]([C@H](COC(=O)/C=C/C2=CC=C(C=C2)O)CC3=CC(=C(C=C3)O)OC)COC(=O)/C=C/C4=CC=C(C=C4)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sageretia Theezans (Plant) Rel Props:Source_db:cmaup_ingredients