phyllodulcin 8-O-glucoside
PubChem CID: 44440845
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| Compound Synonyms | phyllodulcin 8-O-glucoside, CHEMBL245484 |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 646.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3R)-3-(3-hydroxy-4-methoxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C22H24O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VCSSIMKISKEQEO-IUTJQLAGSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -2.75 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.163 |
| Compound Name | phyllodulcin 8-O-glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 448.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0654288000000003 |
| Inchi | InChI=1S/C22H24O10/c1-29-13-6-5-10(7-12(13)24)15-8-11-3-2-4-14(17(11)21(28)30-15)31-22-20(27)19(26)18(25)16(9-23)32-22/h2-7,15-16,18-20,22-27H,8-9H2,1H3/t15-,16-,18-,19+,20-,22-/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)[C@H]2CC3=C(C(=CC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)O2)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hydrangea Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all