5-Methoxy-isolarisiresinol, (+)-
PubChem CID: 21574504
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| Compound Synonyms | 5-Methoxy-(+)-isolariciresinol, 5-Methoxy-isolarisiresinol, (+)-, M98RLG56HN, (+)-5-Methoxy-isolarisiresinol, (+)-(6R,7S,8S)-5-Methoxyisolariciresinol, 243141-26-6, UNII-M98RLG56HN, 2,3-Naphthalenedimethanol, 1,2,3,4-tetrahydro-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-6-methoxy-, (1S,2R,3R)-, (1S,2R,3R)-1,2,3,4-Tetrahydro-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-6-methoxy-2,3-naphthalenedimethanol |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 475.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (6R,7R,8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C21H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JUJIQKRWLCSYQD-KPHUOKFYSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -3.681 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.015 |
| Compound Name | 5-Methoxy-isolarisiresinol, (+)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 390.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 390.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.454421257142858 |
| Inchi | InChI=1S/C21H26O7/c1-26-17-5-11-4-13(9-22)15(10-23)20(14(11)8-16(17)24)12-6-18(27-2)21(25)19(7-12)28-3/h5-8,13,15,20,22-25H,4,9-10H2,1-3H3/t13-,15-,20-/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]([C@@H](CC3=CC(=C(C=C23)O)OC)CO)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sambucus Williamsii (Plant) Rel Props:Source_db:cmaup_ingredients