locoracemoside C
PubChem CID: 70697859
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| Compound Synonyms | locoracemoside C, 3'-O-galloyl-6'-O-beta-D-glucopyranosyl-1'-O-(3,4,5-trimethoxybenzyl)-beta-D-glucopyranoside, 3,4,5-trimethoxybenzyl 6-O-beta-D-glucopyranosyl-3-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranoside, CHEBI:66589, Q27135204 |
|---|---|
| Topological Polar Surface Area | 273.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 949.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-[(3,4,5-trimethoxyphenyl)methoxy]oxan-4-yl] 3,4,5-trihydroxybenzoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -1.6 |
| Is Pains | True |
| Molecular Formula | C29H38O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MJPDNEFPKGWFBA-AWMQXIHQSA-N |
| Fcsp3 | 0.5517241379310345 |
| Rotatable Bond Count | 13.0 |
| Compound Name | locoracemoside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 674.206 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 674.206 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 674.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.332887170212768 |
| Inchi | InChI=1S/C29H38O18/c1-40-15-4-11(5-16(41-2)25(15)42-3)9-43-29-24(38)26(47-27(39)12-6-13(31)19(33)14(32)7-12)21(35)18(46-29)10-44-28-23(37)22(36)20(34)17(8-30)45-28/h4-7,17-18,20-24,26,28-38H,8-10H2,1-3H3/t17-,18-,20-,21-,22+,23-,24-,26+,28-,29-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1OC)OC)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Symplocos Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients