CID 11228693
PubChem CID: 11228693
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| Compound Synonyms | Morroniside, 25406-64-8, CHEBI:80852, (7Beta-Hydroxy)-Morroniside, methyl (1S,3R,4aS,8S,8aS)-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, Methyl (1S,3R,4aS,8S,8aS)-3-hydroxy-1-methyl-8-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4,4a,8,8a-tetrahydro-1H,3H-pyrano[3,4-c]pyran-5-carboxylate, CHEMBL1209803, Morroniside - Bio-X trade mark, DTXSID60948257, HY-N0532, BDBM50279531, s5465, AKOS027250775, CCG-268714, MM73958, AS-56291, BM300149, CS-0009065, C17000, Q27151347, Methyl (1S,3R,4aS,8S,8aS)-8-(?-D-glucopyranosyloxy)-3-hydroxy-1-methyl-4,4?,8,8?-tetrahydro-1H,3H-pyrano[3,4-c]pyran-5-carboxylate, Methyl (1S,3R,4aS,8S,8aS)-8-(b-D-glucopyranosyloxy)-3-hydroxy-1-methyl-4,4a,8,8a-tetrahydro-1H,3H-pyrano[3,4-c]pyran-5-carboxyla, Methyl 8-(hexopyranosyloxy)-3-hydroxy-1-methyl-4,4a,8,8a-tetrahydro-1H,3H-pyrano[3,4-c]pyran-5-carboxylate |
|---|---|
| Topological Polar Surface Area | 164.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 596.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | n.a., P40763 |
| Iupac Name | methyl (1S,3R,4aS,8S,8aS)-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 |
| Target Id | NPT38 |
| Xlogp | -1.8 |
| Molecular Formula | C17H26O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YTZSBJLNMIQROD-SFBCHFHNSA-N |
| Fcsp3 | 0.8235294117647058 |
| Logs | -0.858 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.361 |
| Compound Name | CID 11228693 |
| 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]1[C@@H]2[C@H](C[C@@H](O1)O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cornus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Patrinia Scabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Sarracenia Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Stephania Viridiflavens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all