[(2S,3R,4R,5R)-4-(hydroxymethyl)-2,5-bis(7-methoxy-1,3-benzodioxol-5-yl)oxolan-3-yl]methyl acetate
PubChem CID: 11554672
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| Compound Synonyms | CHEMBL490350, BDBM50250270, 7,8-trans-8,8''-trans-7'',8''-cis-7,7''-bis(5-methoxy-3,4-methylenedioxyphenyl)-8-acetoxymethyl-8''-hydroxymethyltetrahydrofuran |
|---|---|
| Topological Polar Surface Area | 111.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 705.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P03372 |
| Iupac Name | [(2S,3R,4R,5R)-4-(hydroxymethyl)-2,5-bis(7-methoxy-1,3-benzodioxol-5-yl)oxolan-3-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Target Id | NPT108 |
| Xlogp | 2.2 |
| Molecular Formula | C24H26O10 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YPQDTAINIDFHAR-WWLNLUSPSA-N |
| Fcsp3 | 0.4583333333333333 |
| Logs | -4.689 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.935 |
| Compound Name | [(2S,3R,4R,5R)-4-(hydroxymethyl)-2,5-bis(7-methoxy-1,3-benzodioxol-5-yl)oxolan-3-yl]methyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 474.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 474.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9008408705882376 |
| Inchi | InChI=1S/C24H26O10/c1-12(26)29-9-16-15(8-25)21(13-4-17(27-2)23-19(6-13)30-10-32-23)34-22(16)14-5-18(28-3)24-20(7-14)31-11-33-24/h4-7,15-16,21-22,25H,8-11H2,1-3H3/t15-,16-,21-,22+/m0/s1 |
| Smiles | CC(=O)OC[C@H]1[C@@H]([C@@H](O[C@@H]1C2=CC3=C(C(=C2)OC)OCO3)C4=CC5=C(C(=C4)OC)OCO5)CO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Gaudichaudii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Gentiana Makinoi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Litsea Monopetala (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Metanarthecium Luteoviride (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Pandanus Tectorius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Peperomia Pellucida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Sarcococca Saligna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all