shizukaol B
PubChem CID: 56661508
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| Compound Synonyms | shizukaol B, CHEBI:69783, methyl (2Z)-2-[(1S,13E,18S,19S,21R,22S,23S,26S,28R,29S,30R,33R,36R)-18,30-dihydroxy-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, 142279-40-1, (-)-Shizukaol B, methyl (2Z)-2-(dihydroxy-trimethyl-pentaoxo-[?]ylidene)propanoate, CHEMBL1813267, DTXSID701316928, Q27138125 |
|---|---|
| Topological Polar Surface Area | 189.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1970.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | methyl (2Z)-2-[(1S,13E,18S,19S,21R,22S,23S,26S,28R,29S,30R,33R,36R)-18,30-dihydroxy-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 | 0.7 |
| Molecular Formula | C40H44O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NCEFZVURTXZBJM-CLPLISGISA-N |
| Fcsp3 | 0.65 |
| Logs | -4.931 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.415 |
| Compound Name | shizukaol B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 732.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 732.278 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 732.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.7048298000000015 |
| Inchi | InChI=1S/C40H44O13/c1-16-8-9-50-27(41)6-7-28(42)51-14-20-22-13-25-37(3,23-12-24(23)39(25,48)15-52-34(16)45)26-11-19-18-10-21(18)38(4)30(19)31(40(22,26)53-36(20)47)29(32(43)33(38)44)17(2)35(46)49-5/h8,18,21,23-26,31,33,44,48H,6-7,9-15H2,1-5H3/b16-8+,29-17-/t18-,21-,23-,24+,25-,26+,31+,33+,37+,38+,39+,40+/m1/s1 |
| Smiles | C/C/1=C\COC(=O)CCC(=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 |
| 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 Chloranthus Serratus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lepidium Apetalum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Momordica Dioica (Plant) Rel Props:Source_db:cmaup_ingredients