Shizukaol E
PubChem CID: 134715217
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| Compound Synonyms | Shizukaol E, 165171-09-5, methyl (2Z)-2-((1R,2S,8S,9R,10S,12R,13S,14S,17S,19R,20S,21R)-9-(acetyloxymethyl)-21-hydroxy-5,13,20-trimethyl-4,22-dioxo-3-oxaoctacyclo(14.7.1.02,6.02,14.08,13.010,12.017,19.020,24)tetracosa-5,16(24)-dien-23-ylidene)propanoate, methyl (2Z)-2-[(1R,2S,8S,9R,10S,12R,13S,14S,17S,19R,20S,21R)-9-(acetyloxymethyl)-21-hydroxy-5,13,20-trimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-23-ylidene]propanoate, Methyl 2-((1R,2S,8S,9S,10R,12S,13S,14R,17R,19S,20S,21R,23Z)-9-((acetyloxy)methyl)-21-hydroxy-5,13,20-trimethyl-4,22-dioxo-3-oxaoctacyclo(14.7.1.0,.0,.0,.0,.0,.0,)tetracosa-5,16(24)-dien-23-ylidene)propanoic acid, Methyl 2-[(1R,2S,8S,9S,10R,12S,13S,14R,17R,19S,20S,21R,23Z)-9-[(acetyloxy)methyl]-21-hydroxy-5,13,20-trimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.0,.0,.0,.0,.0,.0,]tetracosa-5,16(24)-dien-23-ylidene]propanoic acid, CHEMBL4103901 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1480.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | methyl (2Z)-2-[(1R,2S,8S,9R,10S,12R,13S,14S,17S,19R,20S,21R)-9-(acetyloxymethyl)-21-hydroxy-5,13,20-trimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-23-ylidene]propanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C33H38O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CBDKFNUQVOMQJR-OXVUZWBSSA-N |
| Fcsp3 | 0.696969696969697 |
| Logs | -5.153 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.402 |
| Compound Name | Shizukaol E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 562.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.516785800000003 |
| Inchi | InChI=1S/C33H38O8/c1-12-19-10-22-18(11-40-14(3)34)16-8-20(16)31(22,4)23-9-17-15-7-21(15)32(5)25(17)26(33(19,23)41-30(12)38)24(27(35)28(32)36)13(2)29(37)39-6/h15-16,18,20-23,26,28,36H,7-11H2,1-6H3/b24-13-/t15-,16-,18-,20-,21-,22+,23+,26+,28+,31+,32+,33+/m1/s1 |
| Smiles | CC1=C2C[C@H]3[C@@H]([C@H]4C[C@H]4[C@@]3([C@H]5[C@@]2([C@@H]\6C7=C(C5)[C@H]8C[C@H]8[C@@]7([C@H](C(=O)/C6=C(/C)\C(=O)OC)O)C)OC1=O)C)COC(=O)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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