(2'S,3'S)-Epoxyangeloyldecursinol
PubChem CID: 11325377
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| Compound Synonyms | CHEMBL479698, (2'S,3'S)-Epoxyangeloyldecursinol |
|---|---|
| Topological Polar Surface Area | 74.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 625.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C19H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VYFAOJIJWKADAF-PYFOHURJSA-N |
| Fcsp3 | 0.4736842105263157 |
| Logs | -3.745 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.144 |
| Compound Name | (2'S,3'S)-Epoxyangeloyldecursinol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7723506 |
| Inchi | InChI=1S/C19H20O6/c1-10-19(4,24-10)17(21)23-15-8-12-7-11-5-6-16(20)22-13(11)9-14(12)25-18(15,2)3/h5-7,9-10,15H,8H2,1-4H3/t10-,15-,19-/m0/s1 |
| Smiles | C[C@H]1[C@@](O1)(C)C(=O)O[C@H]2CC3=C(C=C4C(=C3)C=CC(=O)O4)OC2(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all