Guaiacylglycerol beta-scopoletinyl ether
PubChem CID: 121232652
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| Compound Synonyms | guaiacylglycerol beta-scopoletinyl ether, G(8-O-4)Scopoletin, CHEBI:91201, Q27163121, 7-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-6-methoxycoumarin, 7-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-6-methoxy-2H-1-benzopyran-2-one |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 552.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-6-methoxychromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C20H20O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FVMVDYHTVNKQIF-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.438 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.508 |
| Compound Name | Guaiacylglycerol beta-scopoletinyl ether |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 388.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 388.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2087635428571435 |
| Inchi | InChI=1S/C20H20O8/c1-25-15-8-12(3-5-13(15)22)20(24)18(10-21)27-17-9-14-11(7-16(17)26-2)4-6-19(23)28-14/h3-9,18,20-22,24H,10H2,1-2H3 |
| Smiles | COC1=C(C=C2C(=C1)C=CC(=O)O2)OC(CO)C(C3=CC(=C(C=C3)O)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arabidopsis Thaliana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fraxinus Ornus (Plant) Rel Props:Source_db:cmaup_ingredients