[(2S,3R,4S,5S,6R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate
PubChem CID: 71607539
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| Compound Synonyms | SCHEMBL16267450 |
|---|---|
| Topological Polar Surface Area | 228.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C35H38O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VLDHUFFYSZHMGA-OQHKEKGPSA-N |
| Fcsp3 | 0.4857142857142857 |
| Logs | -4.831 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.565 |
| Compound Name | [(2S,3R,4S,5S,6R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 730.211 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 730.211 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 730.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.756858707692311 |
| Inchi | InChI=1S/C35H38O17/c1-13-30(51-34-28(40)27(39)26(38)23(10-36)50-34)29(41)32(49-14(2)37)35(48-13)52-31-17-9-21(44-4)20(43-3)8-16(17)24(25-18(31)11-45-33(25)42)15-5-6-19-22(7-15)47-12-46-19/h5-9,13,23,26-30,32,34-36,38-41H,10-12H2,1-4H3/t13-,23-,26-,27+,28-,29+,30-,32-,34+,35+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C3COC(=O)C3=C(C4=CC(=C(C=C42)OC)OC)C5=CC6=C(C=C5)OCO6)OC(=O)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coptis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Trigonostemon Lii (Plant) Rel Props:Source_db:cmaup_ingredients