(2S,3S)-7-(hydroxymethyl)-2,3,5-trimethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,3-dihydroinden-1-one
PubChem CID: 162936031
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| Topological Polar Surface Area | 137.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 571.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,3S)-7-(hydroxymethyl)-2,3,5-trimethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,3-dihydroinden-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C21H30O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VUKOJLFEXSZBDR-XHAOHDDOSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.355 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.661 |
| Compound Name | (2S,3S)-7-(hydroxymethyl)-2,3,5-trimethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,3-dihydroinden-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 410.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1608740482758617 |
| Inchi | InChI=1S/C21H30O8/c1-9-6-13-10(2)11(3)17(24)16(13)14(7-22)12(9)4-5-28-21-20(27)19(26)18(25)15(8-23)29-21/h6,10-11,15,18-23,25-27H,4-5,7-8H2,1-3H3/t10-,11-,15+,18+,19-,20+,21+/m0/s1 |
| Smiles | C[C@H]1[C@@H](C(=O)C2=C1C=C(C(=C2CO)CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)C |
| 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