Eryciboside E
PubChem CID: 46880974
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| Compound Synonyms | ERYCIBOSIDE E, CHEMBL1076761 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 212.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Inchi Key | AYRGORIDZJYSID-MIKDDSNXSA-N |
| Fcsp3 | 0.4827586206896552 |
| Rotatable Bond Count | 11.0 |
| Heavy Atom Count | 44.0 |
| Compound Name | Eryciboside E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 622.19 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.19 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 982.0 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 622.6 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-[(4-hydroxy-3-methoxyphenyl)methoxymethyl]oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methoxychromen-2-one |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -1.9200621090909116 |
| Inchi | InChI=1S/C29H34O15/c1-37-18-7-14(3-5-16(18)31)11-39-12-29(36)13-40-28(26(29)35)44-25-24(34)23(33)21(10-30)43-27(25)42-20-9-17-15(8-19(20)38-2)4-6-22(32)41-17/h3-9,21,23-28,30-31,33-36H,10-13H2,1-2H3/t21-,23-,24+,25-,26+,27-,28+,29-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)COC[C@]2(CO[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=C(C=C5C=CC(=O)OC5=C4)OC)CO)O)O)O)O |
| Xlogp | -0.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C29H34O15 |
- 1. Outgoing r'ship
FOUND_INto/from Erycibe Hainanesis (Plant) Rel Props:Source_db:cmaup_ingredients