[(2S,3R,4R,5R)-4-(hydroxymethyl)-2-(7-methoxy-1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl acetate
PubChem CID: 11948662
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| Compound Synonyms | CHEMBL465549 |
|---|---|
| Topological Polar Surface Area | 111.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 677.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P08183 |
| Iupac Name | [(2S,3R,4R,5R)-4-(hydroxymethyl)-2-(7-methoxy-1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C25H30O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XVJHXVOMXKSXLD-BSWISCRUSA-N |
| Fcsp3 | 0.48 |
| Logs | -4.542 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.761 |
| Compound Name | [(2S,3R,4R,5R)-4-(hydroxymethyl)-2-(7-methoxy-1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.184 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 490.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9427452857142873 |
| Inchi | InChI=1S/C25H30O10/c1-13(27)32-11-17-16(10-26)22(14-6-18(28-2)24(31-5)19(7-14)29-3)35-23(17)15-8-20(30-4)25-21(9-15)33-12-34-25/h6-9,16-17,22-23,26H,10-12H2,1-5H3/t16-,17-,22-,23+/m0/s1 |
| Smiles | CC(=O)OC[C@H]1[C@@H]([C@@H](O[C@@H]1C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC)CO |
| Nring | 4.0 |
| 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 Sarcococca Saligna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all