Ligraminol C
PubChem CID: 56599265
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| Compound Synonyms | Ligraminol C, CHEBI:69665, ((1R,2R)-1-(3,4-dimethoxyphenyl)-2-(2-methoxy-4-((Z)-prop-1-enyl)phenoxy)propyl) acetate, [(1R,2R)-1-(3,4-dimethoxyphenyl)-2-[2-methoxy-4-[(Z)-prop-1-enyl]phenoxy]propyl] acetate, CHEMBL1928003, Q27138006 |
|---|---|
| Topological Polar Surface Area | 63.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 521.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1R,2R)-1-(3,4-dimethoxyphenyl)-2-[2-methoxy-4-[(Z)-prop-1-enyl]phenoxy]propyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C23H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PYVVKTYHVHGNMI-ZJTDORCHSA-N |
| Fcsp3 | 0.3478260869565217 |
| Logs | -5.203 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.539 |
| Compound Name | Ligraminol C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 400.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.911227096551724 |
| Inchi | InChI=1S/C23H28O6/c1-7-8-17-9-11-20(21(13-17)26-5)28-15(2)23(29-16(3)24)18-10-12-19(25-4)22(14-18)27-6/h7-15,23H,1-6H3/b8-7-/t15-,23+/m1/s1 |
| Smiles | C/C=C\C1=CC(=C(C=C1)O[C@H](C)[C@@H](C2=CC(=C(C=C2)OC)OC)OC(=O)C)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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