Metasequirin F
PubChem CID: 51040473
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Metasequirin F, CHEBI:69966, (3S,4R,5S)-5-((R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl)-4-(4-hydroxyphenyl)oxolan-3-ol, (3S,4R,5S)-5-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-4-(4-hydroxyphenyl)oxolan-3-ol, CHEMBL1689211, Q27138311 |
|---|---|
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 397.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,4R,5S)-5-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-4-(4-hydroxyphenyl)oxolan-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C18H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QRAWLYDCXXTJQC-DDBAPUKQSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.029 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.49 |
| Compound Name | Metasequirin F |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 332.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7310824 |
| Inchi | InChI=1S/C18H20O6/c1-23-15-8-11(4-7-13(15)20)17(22)18-16(14(21)9-24-18)10-2-5-12(19)6-3-10/h2-8,14,16-22H,9H2,1H3/t14-,16-,17-,18+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@H]([C@@H]2[C@@H]([C@@H](CO2)O)C3=CC=C(C=C3)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Metasequoia Glyptostroboides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all