4-hydroxymethyl-2-methoxyphenyl-1-O-beta-D-apiofuranosyl-(1->6)-O-beta-D-glucopyranoside
PubChem CID: 21580495
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| Compound Synonyms | CHEBI:68964, 4-hydroxymethyl-2-methoxyphenyl-1-O-beta-D-apiofuranosyl-(1->6)-O-beta-D-glucopyranoside, CHEMBL1923076, Q27137316, (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol |
|---|---|
| Topological Polar Surface Area | 188.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 566.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -2.9 |
| Molecular Formula | C19H28O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CROSCHPQOAEYSN-OTCFHACESA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -1.649 |
| Rotatable Bond Count | 8.0 |
| Logd | -1.263 |
| Compound Name | 4-hydroxymethyl-2-methoxyphenyl-1-O-beta-D-apiofuranosyl-(1->6)-O-beta-D-glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 448.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.3895360064516141 |
| Inchi | InChI=1S/C19H28O12/c1-27-11-4-9(5-20)2-3-10(11)30-17-15(24)14(23)13(22)12(31-17)6-28-18-16(25)19(26,7-21)8-29-18/h2-4,12-18,20-26H,5-8H2,1H3/t12-,13-,14+,15-,16+,17-,18-,19-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acer Saccharum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Banisteriopsis Caapi (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Epimedium Wushanense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Garcinia Purpurea (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Hymenocallis Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Scopolia Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all