Prestegane B
PubChem CID: 146425
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| Compound Synonyms | Prestegane B, 93376-04-6, (3R,4R)-3,4-bis[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-2-one, DTXSID50239404, Prestegane B - Hewittia subloblata, (3R,4R)-3,4-Bis(3-hydroxy-4-methoxybenzyl)dihydrofuran-2(3H)-one, 2(3H)-Furanone, dihydro-3,4-bis((3-hydroxy-4-methoxyphenyl)methyl)-, (3R-trans)-, (3R,4R)-3,4-bis((3-hydroxy-4-methoxyphenyl)methyl)oxolan-2-one, SCHEMBL5853491, DTXCID30161895, NSC721156, NSC-721156, XP170500 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 469.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,4R)-3,4-bis[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C20H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IDASJTBLBSIWHG-LSDHHAIUSA-N |
| Fcsp3 | 0.35 |
| Logs | -3.479 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.231 |
| Compound Name | Prestegane B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 358.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.061356461538462 |
| Inchi | InChI=1S/C20H22O6/c1-24-18-5-3-12(9-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-19(25-2)17(22)10-13/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)OC)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Spatholobus Suberectus (Plant) Rel Props:Source_db:cmaup_ingredients