6'-Ocaffeoylgoodyeroside
PubChem CID: 70693126
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| Compound Synonyms | 6'-Ocaffeoylgoodyeroside, CHEMBL2071306, ((2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-((3S)-5-oxooxolan-3-yl)oxyoxan-2-yl)methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3S)-5-oxooxolan-3-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, BDBM50389999 |
|---|---|
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 638.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | P43428 |
| Iupac Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3S)-5-oxooxolan-3-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Molecular Formula | C19H22O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CYEFUTNNSBRMEB-ICCSCHITSA-N |
| Fcsp3 | 0.4736842105263157 |
| Logs | -1.591 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.03 |
| Compound Name | 6'-Ocaffeoylgoodyeroside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 426.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.5458188000000002 |
| Inchi | InChI=1S/C19H22O11/c20-11-3-1-9(5-12(11)21)2-4-14(22)28-8-13-16(24)17(25)18(26)19(30-13)29-10-6-15(23)27-7-10/h1-5,10,13,16-21,24-26H,6-8H2/b4-2+/t10-,13+,16+,17-,18+,19+/m0/s1 |
| Smiles | C1[C@@H](COC1=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sarracenia Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients