[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-3-methoxyphenoxy)oxan-2-yl]methyl 4-[(1S,2R)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxybenzoate
PubChem CID: 162876319
Connections displayed (default: 10).
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| Topological Polar Surface Area | 223.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 926.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-3-methoxyphenoxy)oxan-2-yl]methyl 4-[(1S,2R)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C31H36O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VHXFEDDJLWZWIC-ILAUHLGSSA-N |
| Fcsp3 | 0.3870967741935484 |
| Logs | -3.355 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.339 |
| Compound Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-3-methoxyphenoxy)oxan-2-yl]methyl 4-[(1S,2R)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 648.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 648.205 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 648.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7561720173913082 |
| Inchi | InChI=1S/C31H36O15/c1-40-21-10-15(4-7-18(21)33)26(35)24(13-32)45-20-9-5-16(11-23(20)42-3)30(39)43-14-25-27(36)28(37)29(38)31(46-25)44-17-6-8-19(34)22(12-17)41-2/h4-12,24-29,31-38H,13-14H2,1-3H3/t24-,25-,26+,27-,28+,29-,31-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@@H]([C@@H](CO)OC2=C(C=C(C=C2)C(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC4=CC(=C(C=C4)O)OC)O)O)O)OC)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Aulacocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Anemone Flaccida (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ardisia Neriifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Aspidosperma Subincanum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Cryptocarya Aschersoniana (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Eupatorium Argentinum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Guatteria Boliviana (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Juniperus Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Peritassa Compta (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Psiadia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Rheedia Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients