8-hydroxy-6-methoxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyxanthen-9-one
PubChem CID: 71745330
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| Compound Synonyms | CHEMBL2409396 |
|---|---|
| Topological Polar Surface Area | 234.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 908.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 8-hydroxy-6-methoxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyxanthen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C26H30O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HWWPEIMHGPFLAK-PZHXEPITSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.251 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.244 |
| Compound Name | 8-hydroxy-6-methoxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyxanthen-9-one |
| 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 | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2200511268292704 |
| Inchi | InChI=1S/C26H30O15/c1-8-17(29)20(32)22(34)25(37-8)39-12-4-3-11-16(19(31)15-10(28)5-9(36-2)6-13(15)38-11)24(12)41-26-23(35)21(33)18(30)14(7-27)40-26/h3-6,8,14,17-18,20-23,25-30,32-35H,7H2,1-2H3/t8-,14+,17-,18+,20+,21-,22+,23+,25-,26-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C3=C(C=C2)OC4=CC(=CC(=C4C3=O)O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O |
| Nring | 5.0 |
| 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