4-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxybenzoic acid
PubChem CID: 76328130
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3092678 |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 607.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | 4-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxybenzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C21H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PFBCWAXHYYPDIO-ZIKOTGLESA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.2 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.032 |
| Compound Name | 4-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxybenzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 434.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.398813012903226 |
| Inchi | InChI=1S/C21H22O10/c1-28-14-9-12(19(25)26)7-8-13(14)30-21-18(24)17(23)16(22)15(31-21)10-29-20(27)11-5-3-2-4-6-11/h2-9,15-18,21-24H,10H2,1H3,(H,25,26)/t15-,16-,17+,18-,21-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC=CC=C3)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Aulacocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Anemone Flaccida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ardisia Neriifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aspidosperma Subincanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Cryptocarya Aschersoniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Eupatorium Argentinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Guatteria Boliviana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Juniperus Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Peritassa Compta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Psiadia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Rheedia Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all