8-hydroxy-3,5-dimethoxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one
PubChem CID: 71745144
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| Compound Synonyms | CHEMBL2409394 |
|---|---|
| Topological Polar Surface Area | 244.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 941.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 8-hydroxy-3,5-dimethoxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.2 |
| Molecular Formula | C27H32O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AHBKLQCFFXMAJT-YUMVGKRXSA-N |
| Fcsp3 | 0.5185185185185185 |
| Logs | -3.238 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.343 |
| Compound Name | 8-hydroxy-3,5-dimethoxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 612.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 612.169 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 612.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.934859632558142 |
| Inchi | InChI=1S/C27H32O16/c1-37-9-5-12-17(20(32)16-10(29)3-4-11(38-2)25(16)40-12)13(6-9)41-27-24(36)22(34)19(31)15(43-27)8-39-26-23(35)21(33)18(30)14(7-28)42-26/h3-6,14-15,18-19,21-24,26-31,33-36H,7-8H2,1-2H3/t14-,15-,18-,19-,21+,22+,23-,24-,26-,27-/m1/s1 |
| Smiles | COC1=C2C(=C(C=C1)O)C(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)OC |
| 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