Eryciboside I
PubChem CID: 46880975
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| Compound Synonyms | ERYCIBOSIDE I, CHEMBL1076763 |
|---|---|
| Topological Polar Surface Area | 264.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(3S,4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-[(E,1R)-3-[(1S,4S,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]-1-hydroxyprop-2-enoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -1.8 |
| Is Pains | False |
| Molecular Formula | C32H48O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JCPUBCKBZXABBU-JDQGISDBSA-N |
| Fcsp3 | 0.71875 |
| Rotatable Bond Count | 13.0 |
| Compound Name | Eryciboside I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 704.289 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 704.289 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 704.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.3204700448979647 |
| Inchi | InChI=1S/C32H48O17/c1-15-8-17(33)11-30(2,3)32(15,42)7-6-21(34)49-28-25(38)24(37)23(36)20(48-28)12-45-29-26(39)31(41,14-47-29)13-46-27(40)16-9-18(43-4)22(35)19(10-16)44-5/h6-7,9-10,15,17,20-21,23-26,28-29,33-39,41-42H,8,11-14H2,1-5H3/b7-6+/t15-,17+,20-,21-,23-,24+,25-,26+,28+,29-,31-,32-/m1/s1 |
| Smiles | C[C@@H]1C[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 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erycibe Hainanesis (Plant) Rel Props:Source_db:cmaup_ingredients