Shizukaol G
PubChem CID: 122233413
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| Compound Synonyms | Shizukaol G, 165171-11-9, CHEMBL4097122, methyl (2Z)-2-[(1S,9S,13E,18S,19S,21R,22S,23S,26S,28R,29S,30R,33R,36R)-9,18,30-trihydroxy-14,22,29-trimethyl-3,7,10,15,31-pentaoxo-2,6,11,16-tetraoxanonacyclo[16.15.3.125,29.01,23.04,34.019,21.022,36.026,28.033,37]heptatriaconta-4(34),13,25(37)-trien-32-ylidene]propanoate |
|---|---|
| Topological Polar Surface Area | 209.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | methyl (2Z)-2-[(1S,9S,13E,18S,19S,21R,22S,23S,26S,28R,29S,30R,33R,36R)-9,18,30-trihydroxy-14,22,29-trimethyl-3,7,10,15,31-pentaoxo-2,6,11,16-tetraoxanonacyclo[16.15.3.125,29.01,23.04,34.019,21.022,36.026,28.033,37]heptatriaconta-4(34),13,25(37)-trien-32-ylidene]propanoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C40H44O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VQIMOHFODDGHOJ-XEQPTWOZSA-N |
| Fcsp3 | 0.65 |
| Logs | -4.568 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.481 |
| Compound Name | Shizukaol G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 748.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 748.273 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 748.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.457523600000002 |
| Inchi | InChI=1S/C40H44O14/c1-15-6-7-51-36(48)24(41)12-27(42)52-13-19-21-11-25-37(3,22-10-23(22)39(25,49)14-53-33(15)45)26-9-18-17-8-20(17)38(4)29(18)30(40(21,26)54-35(19)47)28(31(43)32(38)44)16(2)34(46)50-5/h6,17,20,22-26,30,32,41,44,49H,7-14H2,1-5H3/b15-6+,28-16-/t17-,20-,22-,23+,24+,25-,26+,30+,32+,37+,38+,39+,40+/m1/s1 |
| Smiles | C/C/1=C\COC(=O)[C@H](CC(=O)OCC2=C3C[C@@H]4[C@]([C@@H]5C[C@@H]5[C@]4(COC1=O)O)([C@H]6[C@@]3([C@@H]\7C8=C(C6)[C@H]9C[C@H]9[C@@]8([C@H](C(=O)/C7=C(/C)\C(=O)OC)O)C)OC2=O)C)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Deliciosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Chloranthus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lepidium Apetalum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Momordica Dioica (Plant) Rel Props:Source_db:cmaup_ingredients