Shizukaol F
PubChem CID: 56681897
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| Compound Synonyms | shizukaol F, CHEBI:69786, methyl (2Z)-2-((1S,13E,18S,19S,21R,22S,23S,26S,28R,29S,30R,33R,36R)-18,30-dihydroxy-13,22,29-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, methyl (2Z)-2-[(1S,13E,18S,19S,21R,22S,23S,26S,28R,29S,30R,33R,36R)-18,30-dihydroxy-13,22,29-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, Methyl 2-((1S,13E,18S,19R,21S,22R,23S,26S,28R,29R,30S,32E,33R,36R)-18,30-dihydroxy-13,22,29-trimethyl-3,7,10,15,31-pentaoxo-2,6,11,16-tetraoxanonacyclo(16.15.3.1,.0,.0,.0,.0,.0,.0,)heptatriaconta-4(34),13,25(37)-trien-32-ylidene)propanoic acid, Methyl 2-[(1S,13E,18S,19R,21S,22R,23S,26S,28R,29R,30S,32E,33R,36R)-18,30-dihydroxy-13,22,29-trimethyl-3,7,10,15,31-pentaoxo-2,6,11,16-tetraoxanonacyclo[16.15.3.1,.0,.0,.0,.0,.0,.0,]heptatriaconta-4(34),13,25(37)-trien-32-ylidene]propanoic acid, CHEMBL1813268, Q27138128 |
|---|---|
| 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-13,22,29-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 | 0.3 |
| Molecular Formula | C40H44O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XOCHXEVAPBOSPH-RCNNXFIWSA-N |
| Fcsp3 | 0.65 |
| Logs | -4.873 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.775 |
| Compound Name | Shizukaol F |
| 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 | -4.4213298000000005 |
| Inchi | InChI=1S/C40H44O13/c1-16-8-29(43)52-15-39(48)24-11-23(24)37(3)25(39)12-22-20(14-51-28(42)7-6-27(41)50-13-16)36(47)53-40(22)26(37)10-19-18-9-21(18)38(4)31(19)32(40)30(33(44)34(38)45)17(2)35(46)49-5/h8,18,21,23-26,32,34,45,48H,6-7,9-15H2,1-5H3/b16-8+,30-17-/t18-,21-,23-,24+,25-,26+,32+,34+,37+,38+,39+,40+/m1/s1 |
| Smiles | C/C/1=C\C(=O)OC[C@@]2([C@H]3C[C@H]3[C@]4([C@H]2CC5=C(COC(=O)CCC(=O)OC1)C(=O)O[C@]56[C@H]4CC7=C8[C@@H]6/C(=C(\C)/C(=O)OC)/C(=O)[C@@H]([C@]8([C@H]9[C@@H]7C9)C)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 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