Leonuridine
PubChem CID: 6452294
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| Compound Synonyms | Leonuridine, 50906-66-6, EINECS 256-837-9, 1,4a,5,6,7,7a-hexahydro-5,7-dihydroxy-7-methylcyclopenta[c]pyran-1-yl-beta-D-glucopyranoside, 1,4a,5,6,7,7a-Hexahydro-5,7-dihydroxy-7-methylcyclopenta(c)pyran-1-yl-beta-D-glucopyranoside, (2S,3R,4S,5S,6R)-2-[(5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol, CHEBI:80859, DTXSID20965167, C17011, Q27151361, 5,7-Dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl beta-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 149.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 486.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -2.2 |
| Molecular Formula | C15H24O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VELYAQRXBJLJAK-MJSCJBMMSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -0.376 |
| Rotatable Bond Count | 3.0 |
| Logd | -1.686 |
| Compound Name | Leonuridine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 348.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 348.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.4220576 |
| Inchi | InChI=1S/C15H24O9/c1-15(21)4-7(17)6-2-3-22-13(9(6)15)24-14-12(20)11(19)10(18)8(5-16)23-14/h2-3,6-14,16-21H,4-5H2,1H3/t6?,7?,8-,9?,10-,11+,12-,13?,14+,15?/m1/s1 |
| Smiles | CC1(CC(C2C1C(OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all