Schizonepetoside E
PubChem CID: 46173963
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| Compound Synonyms | Schizonepetoside E, 2-(2-hydroxy-1-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxypropan-2-yl)-5-methylcyclohexan-1-one, 2-[2-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-5-methylcyclohexan-1-one, CHEBI:81236, C17638, Q27155177 |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 444.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[2-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-5-methylcyclohexan-1-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Is Pains | False |
| Molecular Formula | C16H28O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IRZZAYRPVZPEKL-UHFFFAOYSA-N |
| Fcsp3 | 0.9375 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Schizonepetoside E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 348.178 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 348.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 348.39 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1975303999999996 |
| Inchi | InChI=1S/C16H28O8/c1-8-3-4-9(10(18)5-8)16(2,22)7-23-15-14(21)13(20)12(19)11(6-17)24-15/h8-9,11-15,17,19-22H,3-7H2,1-2H3 |
| Smiles | CC1CCC(C(=O)C1)C(C)(COC2C(C(C(C(O2)CO)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schizonepeta Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients