Isoatriplicolide tiglate
PubChem CID: 73350425
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| Compound Synonyms | Isoatriplicolide tiglate, CHEMBL2380787, 133559-39-4, [(4R,8S,9R,11R)-11-methyl-2,7-dimethylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (E)-2-methylbut-2-enoate, ((4R,8S,9R,11R)-11-methyl-2,7-dimethylidene-6,12-dioxo-5,14-dioxatricyclo(9.2.1.04,8)tetradec-1(13)-en-9-yl) (E)-2-methylbut-2-enoate, Isoatriplicolide tiglic acid, BDBM50433419, HY-N10967, AKOS040735988, DA-64521 |
|---|---|
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 786.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(4R,8S,9R,11R)-11-methyl-2,7-dimethylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C20H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BITFKDUCQOBZDL-KZSDYASMSA-N |
| Fcsp3 | 0.45 |
| Logs | -2.835 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.113 |
| Compound Name | Isoatriplicolide tiglate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 358.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.5083180000000005 |
| Inchi | InChI=1S/C20H22O6/c1-6-10(2)18(22)25-15-9-20(5)16(21)8-13(26-20)11(3)7-14-17(15)12(4)19(23)24-14/h6,8,14-15,17H,3-4,7,9H2,1-2,5H3/b10-6+/t14-,15-,17+,20-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1C[C@@]2(C(=O)C=C(O2)C(=C)C[C@@H]3[C@@H]1C(=C)C(=O)O3)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helianthus Tuberosus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rubus Parkeri (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Scoparia Dulcis (Plant) Rel Props:Source_db:cmaup_ingredients