Tetrahydroswertianolin
PubChem CID: 10343169
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| Compound Synonyms | Tetrahydroswertianolin, CHEBI:65479, (1S,4R)-4,8-dihydroxy-6-methoxy-9-oxo-2,3,4,9-tetrahydro-1H-xanthen-1-yl beta-D-glucopyranoside, (1S,4R)-4,8-dihydroxy-6-methoxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4-tetrahydroxanthen-9-one, 189289-76-7, (1S,4R)-4,8-dihydroxy-6-methoxy-1-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1,2,3,4-tetrahydroxanthen-9-one, tetrahydro-swertianolin, EX-A9753, Q27133924 |
|---|---|
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 711.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,4R)-4,8-dihydroxy-6-methoxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4-tetrahydroxanthen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C20H24O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FOVMRYXSQHNGSU-GSCMKZIOSA-N |
| Fcsp3 | 0.55 |
| Logs | -2.509 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.244 |
| Compound Name | Tetrahydroswertianolin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.132 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 440.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7072958774193554 |
| Inchi | InChI=1S/C20H24O11/c1-28-7-4-9(23)13-11(5-7)29-19-8(22)2-3-10(14(19)16(13)25)30-20-18(27)17(26)15(24)12(6-21)31-20/h4-5,8,10,12,15,17-18,20-24,26-27H,2-3,6H2,1H3/t8-,10+,12-,15-,17+,18-,20-/m1/s1 |
| Smiles | COC1=CC(=C2C(=C1)OC3=C(C2=O)[C@H](CC[C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Swertia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients