1-O-[beta-D-Xylopyranosyl-(1-6)-beta-D-glucopyranosyl]-8-hydroxy-3,7-dimethoxyxanthone
PubChem CID: 72163130
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| Compound Synonyms | 60354-05-4, 9H-Xanthen-9-one, 1-hydroxy-2,6-dimethoxy-8-[(6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy]-, CHEMBL2409519, HY-N11512, 1-O-[beta-D-Xylopyranosyl-(1-6)-beta-D-glucopyranosyl]-8-hydroxy-3,7-dimethoxyxanthone, CS-0648475, E80548, 1-HYDROXY-2,6-DIMETHOXY-8-[(6-O-BETA-D-XYLOPYRANOSYL-BETA-D-GLUCOPYRANOSYL)OXY]-9H-XANTHEN-9-ONE |
|---|---|
| Topological Polar Surface Area | 223.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 893.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 1-hydroxy-2,6-dimethoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C26H30O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NNYKTKDAAWADQG-HBSGFRINSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.91 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.72 |
| Compound Name | 1-O-[beta-D-Xylopyranosyl-(1-6)-beta-D-glucopyranosyl]-8-hydroxy-3,7-dimethoxyxanthone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 582.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 582.158 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 582.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8705511268292696 |
| Inchi | InChI=1S/C26H30O15/c1-35-9-5-13-16(21(31)17-11(39-13)3-4-12(36-2)19(17)29)14(6-9)40-26-24(34)22(32)20(30)15(41-26)8-38-25-23(33)18(28)10(27)7-37-25/h3-6,10,15,18,20,22-30,32-34H,7-8H2,1-2H3/t10-,15-,18+,20-,22+,23-,24-,25+,26-/m1/s1 |
| Smiles | COC1=C(C2=C(C=C1)OC3=C(C2=O)C(=CC(=C3)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Swertia Kouitchensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all