1,3,5-trihydroxy-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
PubChem CID: 44202883
Connections displayed (default: 10).
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| Compound Synonyms | MLS002473043, CHEMBL1886292, HMS2205I19, NCGC00247482-01, SMR001397147 |
|---|---|
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 632.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | Q9UNA4, Q9UBT6, P84022, O75496, Q13526 |
| Iupac Name | 1,3,5-trihydroxy-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C19H18O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MYWLBRTZOYHDOU-UROUGOOJSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -3.498 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.035 |
| Compound Name | 1,3,5-trihydroxy-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.085 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 422.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1287537333333337 |
| Inchi | InChI=1S/C19H18O11/c20-5-11-14(24)16(26)17(27)19(30-11)29-9-2-1-7(22)18-13(9)15(25)12-8(23)3-6(21)4-10(12)28-18/h1-4,11,14,16-17,19-24,26-27H,5H2/t11-,14-,16+,17-,19-/m0/s1 |
| Smiles | C1=CC(=C2C(=C1O)OC3=CC(=CC(=C3C2=O)O)O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Campestris (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Swertia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Swertia Perennis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Swertia Purpurascens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Swertia Randainensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Swertia Swertiopsis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all