Metasequirin E
PubChem CID: 51040472
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Metasequirin E, CHEBI:69965, (3S,4R,5S)-5-((R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl)-4-(4-hydroxy-3-methoxyphenyl)oxolan-3-ol, (3S,4R,5S)-5-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-4-(4-hydroxy-3-methoxyphenyl)oxolan-3-ol, CHEMBL1689210, Q27138310 |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 448.0 |
| 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-hydroxy-3-methoxyphenyl)oxolan-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C19H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VMDUTECRPCIIII-AXUOBQJMSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -3.139 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.55 |
| Compound Name | Metasequirin E |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8101820615384616 |
| Inchi | InChI=1S/C19H22O7/c1-24-15-7-10(3-5-12(15)20)17-14(22)9-26-19(17)18(23)11-4-6-13(21)16(8-11)25-2/h3-8,14,17-23H,9H2,1-2H3/t14-,17-,18-,19+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@@H]2[C@@H](CO[C@@H]2[C@@H](C3=CC(=C(C=C3)O)OC)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