(2R,3R)-6-[(1R)-1,2-dihydroxyethyl]-2-(hydroxymethyl)-2,5,7-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-inden-1-one
PubChem CID: 162954475
Connections displayed (default: 10).
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| Topological Polar Surface Area | 177.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 646.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R,3R)-6-[(1R)-1,2-dihydroxyethyl]-2-(hydroxymethyl)-2,5,7-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-inden-1-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.6 |
| Molecular Formula | C21H30O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OZOCUXAXTUKUJV-RBFVVJNISA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.444 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.762 |
| Compound Name | (2R,3R)-6-[(1R)-1,2-dihydroxyethyl]-2-(hydroxymethyl)-2,5,7-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-inden-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.184 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 442.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3287840064516134 |
| Inchi | InChI=1S/C21H30O10/c1-8-4-10-14(9(2)13(8)11(25)5-22)18(29)21(3,7-24)19(10)31-20-17(28)16(27)15(26)12(6-23)30-20/h4,11-12,15-17,19-20,22-28H,5-7H2,1-3H3/t11-,12+,15+,16-,17+,19+,20-,21-/m0/s1 |
| Smiles | CC1=CC2=C(C(=C1[C@H](CO)O)C)C(=O)[C@]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(C)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Karakolicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Coriaria Myrtifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pteris Multifida (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Swietenia Mahagoni (Plant) Rel Props:Source_db:cmaup_ingredients