Eryciboside H
PubChem CID: 46185079
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| Compound Synonyms | ERYCIBOSIDE H, CHEMBL1076762 |
|---|---|
| Topological Polar Surface Area | 223.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 857.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Is Pains | False |
| Molecular Formula | C28H36O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TVAHNFDKASHXMI-XEMUPYRWSA-N |
| Fcsp3 | 0.5357142857142857 |
| Rotatable Bond Count | 13.0 |
| Compound Name | Eryciboside H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 612.205 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 612.205 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 612.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.381713827906979 |
| Inchi | InChI=1S/C28H36O15/c1-37-17-9-15(10-18(38-2)20(17)30)25(35)41-12-28(36)13-42-27(24(28)34)40-11-19-21(31)22(32)23(33)26(43-19)39-8-7-14-3-5-16(29)6-4-14/h3-6,9-10,19,21-24,26-27,29-34,36H,7-8,11-13H2,1-2H3/t19-,21-,22+,23-,24+,26-,27-,28-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)C(=O)OC[C@]2(CO[C@H]([C@@H]2O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OCCC4=CC=C(C=C4)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erycibe Hainanesis (Plant) Rel Props:Source_db:cmaup_ingredients