Morroniside
PubChem CID: 25178022
Connections displayed (default: 10).
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| Compound Synonyms | Morroniside, MLS002472991, CHEMBL2136065, HMS2205G07, SMR001397097 |
|---|---|
| Topological Polar Surface Area | 164.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 28.0 |
| Description | Morroniside is a member of the class of compounds known as O-glycosyl compounds. O-glycosyl compounds are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Morroniside is soluble (in water) and a very weakly acidic compound (based on its pKa). Morroniside can be found in black elderberry, which makes morroniside a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 596.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | O75496 |
| Iupac Name | methyl (1S,8S)-3-hydroxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -1.8 |
| Molecular Formula | C17H26O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YTZSBJLNMIQROD-DLLKOCMPSA-N |
| Fcsp3 | 0.8235294117647058 |
| Logs | -0.494 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.48 |
| Synonyms | Morroniside |
| Compound Name | Morroniside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 406.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8955808000000007 |
| Inchi | InChI=1S/C17H26O11/c1-6-11-7(3-10(19)26-6)8(15(23)24-2)5-25-16(11)28-17-14(22)13(21)12(20)9(4-18)27-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7?,9+,10?,11?,12+,13-,14+,16-,17-/m0/s1 |
| Smiles | C[C@H]1C2[C@@H](OC=C(C2CC(O1)O)C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adoxa Moschatellina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cornus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Gentiana Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Lonicera Morrowii (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Lonicera Tatarica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Papaver Commutatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Patrinia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Sambucus Nigra (Plant) Rel Props:Source_db:fooddb_chem_all - 10. Outgoing r'ship
FOUND_INto/from Stephania Cepharantha (Plant) Rel Props:Source_db:npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Tripterospermum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Tripterospermum Taiwanense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all