3-O-methylellagic acid 3'-O-alpha-rhamnopyranoside
PubChem CID: 5319609
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| Compound Synonyms | 3-O-methylellagic acid 3'-O-alpha-rhamnopyranoside, 352280-34-3, CHEMBL1221847, AKOS040735019, FS-8448 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 181.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | UNIJYMVRSKZTJI-HFGFDTQGSA-N |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Compound Name | 3-O-methylellagic acid 3'-O-alpha-rhamnopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.08 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.08 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 791.0 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 462.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 6,13-dihydroxy-7-methoxy-14-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -4.36053847878788 |
| Inchi | InChI=1S/C21H18O12/c1-5-12(24)13(25)14(26)21(30-5)33-16-9(23)4-7-11-10-6(20(28)32-18(11)16)3-8(22)15(29-2)17(10)31-19(7)27/h3-5,12-14,21-26H,1-2H3/t5-,12-,13+,14+,21-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C3C4=C2OC(=O)C5=CC(=C(C(=C54)OC3=O)OC)O)O)O)O)O |
| Xlogp | 0.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C21H18O12 |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Maideni (Plant) Rel Props:Source_db:cmaup_ingredients