Eryciboside C
PubChem CID: 46184811
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| Compound Synonyms | ERYCIBOSIDE C, CHEMBL1076759 |
|---|---|
| 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,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(6-methoxy-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Is Pains | False |
| Molecular Formula | C30H34O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SJFPZAMLQNYRCM-GNUADJPRSA-N |
| Fcsp3 | 0.4666666666666667 |
| Rotatable Bond Count | 12.0 |
| Compound Name | Eryciboside C |
| 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 | -2.2231418936170235 |
| Inchi | InChI=1S/C30H34O17/c1-39-16-6-13-4-5-21(32)44-15(13)9-17(16)45-28-25(24(35)23(34)20(10-31)46-28)47-29-26(36)30(38,12-43-29)11-42-27(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)OC[C@]2(CO[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=C(C=C5C=CC(=O)OC5=C4)OC)CO)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