Ligraminol D
PubChem CID: 56599266
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| Compound Synonyms | Ligraminol D, CHEBI:69666, (2S)-3-(3,4-dimethoxyphenyl)-2-(4-(3-hydroxypropyl)-2-methoxyphenoxy)propan-1-ol, (2S)-3-(3,4-dimethoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propan-1-ol, CHEMBL1928004, Q27138007 |
|---|---|
| Topological Polar Surface Area | 77.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 393.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-3-(3,4-dimethoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propan-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C21H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MWNKZXPDVFFATH-KRWDZBQOSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -6.061 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.615 |
| Compound Name | Ligraminol D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 376.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 376.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7172726888888894 |
| Inchi | InChI=1S/C21H28O6/c1-24-18-8-7-16(13-20(18)25-2)11-17(14-23)27-19-9-6-15(5-4-10-22)12-21(19)26-3/h6-9,12-13,17,22-23H,4-5,10-11,14H2,1-3H3/t17-/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)C[C@@H](CO)OC2=C(C=C(C=C2)CCCO)OC)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Calamus (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Acorus Calus (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Acorus Gramineus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all