Schizonepetoside D
PubChem CID: 46173962
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| Compound Synonyms | Schizonepetoside D, 5-methyl-2-(3-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyprop-1-en-2-yl)cyclohexan-1-one, 5-methyl-2-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]cyclohexan-1-one, CHEBI:81235, C17637, Q27155176 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 438.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-methyl-2-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]cyclohexan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C16H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JOKDHQYGCOQQKW-UHFFFAOYSA-N |
| Fcsp3 | 0.8125 |
| Logs | -0.862 |
| Rotatable Bond Count | 5.0 |
| Logd | -1.16 |
| Compound Name | Schizonepetoside D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 330.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5583374000000008 |
| Inchi | InChI=1S/C16H26O7/c1-8-3-4-10(11(18)5-8)9(2)7-22-16-15(21)14(20)13(19)12(6-17)23-16/h8,10,12-17,19-21H,2-7H2,1H3 |
| Smiles | CC1CCC(C(=O)C1)C(=C)COC2C(C(C(C(O2)CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schizonepeta Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients