Eryciboside B
PubChem CID: 46184810
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| Compound Synonyms | ERYCIBOSIDE B, ((2R,3R,4R)-4-hydroxy-4-(hydroxymethyl)-2-(((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxan-2-yl)methoxy)oxolan-3-yl) 4-hydroxy-3,5-dimethoxybenzoate, [(2R,3R,4R)-4-hydroxy-4-(hydroxymethyl)-2-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxan-2-yl]methoxy]oxolan-3-yl] 4-hydroxy-3,5-dimethoxybenzoate, CHEMBL1076768 |
|---|---|
| Topological Polar Surface Area | 239.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(2R,3R,4R)-4-hydroxy-4-(hydroxymethyl)-2-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxan-2-yl]methoxy]oxolan-3-yl] 4-hydroxy-3,5-dimethoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Molecular Formula | C30H34O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XDFZHOCRMUCACA-VMTFMPDUSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -3.195 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.072 |
| Compound Name | Eryciboside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 666.18 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 666.18 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 666.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8703418936170255 |
| Inchi | InChI=1S/C30H34O17/c1-39-16-6-13-4-5-21(32)44-15(13)9-17(16)45-28-25(36)24(35)23(34)20(46-28)10-42-29-26(30(38,11-31)12-43-29)47-27(37)14-7-18(40-2)22(33)19(8-14)41-3/h4-9,20,23-26,28-29,31,33-36,38H,10-12H2,1-3H3/t20-,23-,24+,25-,26+,28-,29-,30-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)C(=O)O[C@H]2[C@@H](OC[C@@]2(CO)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC4=C(C=C5C=CC(=O)OC5=C4)OC)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erycibe Hainanesis (Plant) Rel Props:Source_db:cmaup_ingredients