Metasequirin D
PubChem CID: 51040471
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| Compound Synonyms | Metasequirin D, 1264694-96-3, CHEBI:69964, (E,2S,3S)-3,5-bis(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,2-diol, CHEMBL1689209, AKOS040762037, FS-9440, CS-0023828, Q27138309, (2S,3S,E)-3,5-Bis(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,2-diol |
|---|---|
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 415.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (E,2S,3S)-3,5-bis(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C19H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DCEHETRPHUXAHR-ORCRKBFJSA-N |
| Fcsp3 | 0.2631578947368421 |
| Logs | -2.63 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.213 |
| Compound Name | Metasequirin D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 346.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.2730498000000003 |
| Inchi | InChI=1S/C19H22O6/c1-24-18-9-12(4-7-15(18)21)3-6-14(17(23)11-20)13-5-8-16(22)19(10-13)25-2/h3-10,14,17,20-23H,11H2,1-2H3/b6-3+/t14-,17+/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/[C@@H](C2=CC(=C(C=C2)O)OC)[C@@H](CO)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Metasequoia Glyptostroboides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all