Eryciboside A
PubChem CID: 46184809
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | ERYCIBOSIDE A, CHEMBL1076758 |
|---|---|
| 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;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxan-2-yl]methoxy]oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Is Pains | False |
| Molecular Formula | C30H34O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JEBMZDDYGBNXKA-VMTFMPDUSA-N |
| Fcsp3 | 0.4666666666666667 |
| Rotatable Bond Count | 12.0 |
| Compound Name | Eryciboside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 666.18 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| 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 | -1.8703418936170246 |
| Inchi | InChI=1S/C30H34O17/c1-39-16-6-13-4-5-21(31)45-15(13)9-17(16)46-28-25(35)24(34)23(33)20(47-28)10-42-29-26(36)30(38,12-44-29)11-43-27(37)14-7-18(40-2)22(32)19(8-14)41-3/h4-9,20,23-26,28-29,32-36,38H,10-12H2,1-3H3/t20-,23-,24+,25-,26+,28-,29-,30-/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)OC4=C(C=C5C=CC(=O)OC5=C4)OC)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