Eryciboside D
PubChem CID: 46184812
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| Compound Synonyms | ERYCIBOSIDE D, CHEMBL1076760 |
|---|---|
| Topological Polar Surface Area | 229.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| 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-methoxybenzoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Is Pains | False |
| Molecular Formula | C29H32O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MBQXDSLOXSDQHB-OGDBLOHPSA-N |
| Fcsp3 | 0.4482758620689655 |
| Rotatable Bond Count | 11.0 |
| Compound Name | Eryciboside D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 636.169 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 636.169 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 636.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7802769111111136 |
| Inchi | InChI=1S/C29H32O16/c1-38-17-8-14(3-5-15(17)30)26(36)41-11-29(37)12-42-28(25(29)35)40-10-20-22(32)23(33)24(34)27(45-20)44-19-9-16-13(7-18(19)39-2)4-6-21(31)43-16/h3-9,20,22-25,27-28,30,32-35,37H,10-12H2,1-2H3/t20-,22-,23+,24-,25+,27-,28-,29-/m1/s1 |
| Smiles | COC1=C(C=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@](CO4)(COC(=O)C5=CC(=C(C=C5)O)OC)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