Kouitchenside G
PubChem CID: 71745143
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| Compound Synonyms | KOUITCHENSIDE G, 1444411-75-9, KouitchensideaG, CHEMBL2409393, HY-N11530, CS-0649020, E80650, 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 |
|---|---|
| Topological Polar Surface Area | 223.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 909.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 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 | -1.4 |
| Molecular Formula | C27H32O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MWYPCJMHTQFUAQ-YCPAWSGYSA-N |
| Fcsp3 | 0.5185185185185185 |
| Logs | -3.193 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.152 |
| Compound Name | Kouitchenside G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 596.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 596.174 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 596.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.715402266666668 |
| Inchi | InChI=1S/C27H32O15/c1-36-10-6-13-17(18(29)11-4-3-5-12(37-2)25(11)39-13)14(7-10)40-27-24(35)22(33)20(31)16(42-27)9-38-26-23(34)21(32)19(30)15(8-28)41-26/h3-7,15-16,19-24,26-28,30-35H,8-9H2,1-2H3/t15-,16-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1 |
| Smiles | COC1=CC=CC2=C1OC3=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]([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