Isocrotonylpterosin B
PubChem CID: 5318536
Connections displayed (default: 10).
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| Compound Synonyms | Isocrotonylpterosin B |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 426.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl)ethyl (Z)-but-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C18H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GBAZYZXBOHZLRR-WAYWQWQTSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -5.59 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.451 |
| Compound Name | Isocrotonylpterosin B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 286.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 286.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.9791287714285715 |
| Inchi | InChI=1S/C18H22O3/c1-5-6-16(19)21-8-7-15-11(2)9-14-10-12(3)18(20)17(14)13(15)4/h5-6,9,12H,7-8,10H2,1-4H3/b6-5- |
| Smiles | C/C=C\C(=O)OCCC1=C(C2=C(CC(C2=O)C)C=C1C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Yanhusuo (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients