(2S,3R)-3-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3H-inden-1-one
PubChem CID: 102004579
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| Compound Synonyms | 61117-89-3, FS-9289, 2S,3R-Pterosin L 2'-O--D-glucoside, 1H-Inden-1-one, 6-[2-(-D-glucopyranosyloxy)ethyl]-2,3-dihydro-3-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-, (2S-trans)- |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 615.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,3R)-3-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3H-inden-1-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C21H30O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VAENVHFVXODVEC-VXARULQCSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.331 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.485 |
| Compound Name | (2S,3R)-3-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3H-inden-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 426.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9399644000000011 |
| Inchi | InChI=1S/C21H30O9/c1-9-6-12-14(19(28)21(3,8-23)18(12)27)10(2)11(9)4-5-29-20-17(26)16(25)15(24)13(7-22)30-20/h6,13,15-18,20,22-27H,4-5,7-8H2,1-3H3/t13-,15-,16+,17-,18-,20-,21+/m1/s1 |
| Smiles | CC1=CC2=C(C(=C1CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)C(=O)[C@@]([C@@H]2O)(C)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buddleja Davidii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Caragana Jubata (Plant) Rel Props:Source_db:cmaup_ingredients