methyl (2Z)-2-[(1R,13E,18S,19S,21R,22S,23S,25S,26S,28R,29S,30R,36R)-18,25,30-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),13,33(37)-trien-32-ylidene]propanoate
PubChem CID: 86279731
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| Compound Synonyms | CHEMBL4078134 |
|---|---|
| Topological Polar Surface Area | 209.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | methyl (2Z)-2-[(1R,13E,18S,19S,21R,22S,23S,25S,26S,28R,29S,30R,36R)-18,25,30-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),13,33(37)-trien-32-ylidene]propanoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C40H44O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZVKZZRBORSKZLF-SOGHIHTMSA-N |
| Fcsp3 | 0.65 |
| Logs | -4.59 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.394 |
| Compound Name | methyl (2Z)-2-[(1R,13E,18S,19S,21R,22S,23S,25S,26S,28R,29S,30R,36R)-18,25,30-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),13,33(37)-trien-32-ylidene]propanoate |
| 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 | 12.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.155123600000002 |
| Inchi | InChI=1S/C40H44O14/c1-16-8-9-51-26(41)6-7-27(42)52-14-18-19-12-24-36(3,20-10-23(20)39(24,49)15-53-33(16)45)25-13-38(48)22-11-21(22)37(4)31(38)29(40(19,25)54-35(18)47)28(30(43)32(37)44)17(2)34(46)50-5/h8,20-25,32,44,48-49H,6-7,9-15H2,1-5H3/b16-8+,28-17-/t20-,21-,22+,23+,24-,25+,32+,36+,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\7=C8[C@]([C@@H]9C[C@@H]9[C@]8(C6)O)([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 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