7-Hydroxysecoisolariciresinol
PubChem CID: 44566585
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| Compound Synonyms | 7-hydroxysecoisolariciresinol, CHEBI:88362, (2R,3R)-1-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol, (2R,3R)-1-(4-hydroxy-3-methoxyphenyl)-3-((4-hydroxy-3-methoxyphenyl)methyl)-2-(hydroxymethyl)butane-1,4-diol, CHEMBL464305, DTXSID601341847, (-)-(2R,3R)-Secoisolariciresinol, BDBM50250505, Q27160206 |
|---|---|
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 421.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-1-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Is Pains | False |
| Molecular Formula | C20H26O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VPDBTIFHPUYJJJ-HGUAOMBGSA-N |
| Fcsp3 | 0.4 |
| Rotatable Bond Count | 9.0 |
| Compound Name | 7-Hydroxysecoisolariciresinol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 378.168 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 378.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 378.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8030990888888887 |
| Inchi | InChI=1S/C20H26O7/c1-26-18-8-12(3-5-16(18)23)7-14(10-21)15(11-22)20(25)13-4-6-17(24)19(9-13)27-2/h3-6,8-9,14-15,20-25H,7,10-11H2,1-2H3/t14-,15-,20?/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)C[C@@H](CO)[C@H](CO)C(C2=CC(=C(C=C2)O)OC)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clematis Montana (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Persicaria Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Phyllanthus Niruri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all