Eryciboside J
PubChem CID: 46880973
Connections displayed (default: 10).
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| Compound Synonyms | ERYCIBOSIDE J, CHEMBL1076757 |
|---|---|
| Topological Polar Surface Area | 284.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E,1R)-1-hydroxy-3-[(1S,2S,4R)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]prop-2-enoxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -3.0 |
| Molecular Formula | C32H48O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HIXHWDKNWGUXAM-HYAOOOKWSA-N |
| Fcsp3 | 0.71875 |
| Logs | -1.639 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.028 |
| Compound Name | Eryciboside J |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 720.284 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 720.284 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 720.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.6492516000000021 |
| Inchi | InChI=1S/C32H48O18/c1-29(2)10-16(33)11-30(3,41)32(29,43)7-6-20(34)50-27-24(38)23(37)22(36)19(49-27)12-46-28-25(39)31(42,14-48-28)13-47-26(40)15-8-17(44-4)21(35)18(9-15)45-5/h6-9,16,19-20,22-25,27-28,33-39,41-43H,10-14H2,1-5H3/b7-6+/t16-,19-,20-,22-,23+,24-,25+,27+,28-,30+,31-,32+/m1/s1 |
| Smiles | C[C@@]1(C[C@@H](CC([C@]1(/C=C/[C@H](O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(COC(=O)C4=CC(=C(C(=C4)OC)O)OC)O)O)O)O)O)O)(C)C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erycibe Expansa (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Erycibe Hainanesis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Erycibe Obtusifolia (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Erycibe Paniculata (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Erycibe Schmidtii (Plant) Rel Props:Reference: