Schizonepetoside A
PubChem CID: 49787030
Connections displayed (default: 10).
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| Compound Synonyms | Schizonepetoside A, CHEBI:81232, C17634, Q27155173, 78887-75-9 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 450.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-methyl-2-[(E)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]cyclohexan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C16H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CMULNSPKSRFQAF-VQHVLOKHSA-N |
| Fcsp3 | 0.8125 |
| Logs | -1.655 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.809 |
| Compound Name | Schizonepetoside A |
| 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 | 1.0 |
| Esol | -1.8322374000000006 |
| 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/h7-8,10,12-17,19-21H,3-6H2,1-2H3/b9-7+ |
| Smiles | CC1CCC(C(=O)C1)/C(=C/OC2C(C(C(C(O2)CO)O)O)O)/C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Schizonepeta Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all