1-(4-{[1,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)propane-1,2,3-triol
PubChem CID: 66765211
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| Compound Synonyms | 1313434-74-0, erythro-Guaiacylglycerol beta-threo-syringylglycerol ether, G(8-O-4)S Glycerol, 1-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]propane-1,2,3-triol, 1-(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)propane-1,2,3-triol, SCHEMBL671293, CHEBI:91183, NCC43474, AKOS040762635, Erythro-guaiacylglycerol ?-threo-syringylglycerol ether, Q27163111 |
|---|---|
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 495.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]propane-1,2,3-triol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -0.5 |
| Is Pains | False |
| Molecular Formula | C21H28O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NVVRMRVCLWOKDH-UHFFFAOYSA-N |
| Fcsp3 | 0.4285714285714285 |
| Rotatable Bond Count | 11.0 |
| Compound Name | 1-(4-{[1,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)propane-1,2,3-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.168 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 440.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 440.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8351106129032264 |
| Inchi | InChI=1S/C21H28O10/c1-28-15-6-11(4-5-13(15)24)20(27)18(10-23)31-21-16(29-2)7-12(8-17(21)30-3)19(26)14(25)9-22/h4-8,14,18-20,22-27H,9-10H2,1-3H3 |
| Smiles | COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C=C2)O)OC)O)OC)C(C(CO)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arabidopsis Thaliana (Plant) Rel Props:Source_db:cmaup_ingredients