(2S)-8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one
PubChem CID: 11046839
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| Compound Synonyms | CHEMBL509185 |
|---|---|
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 527.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P47199 |
| Iupac Name | (2S)-8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C22H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RKAXZSIBGORDGB-WMZOPIPTSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -4.573 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.219 |
| Compound Name | (2S)-8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 368.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 368.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.40704868888889 |
| Inchi | InChI=1S/C22H24O5/c1-13(2)16(23)10-15-19(25-3)12-20(26-4)21-17(24)11-18(27-22(15)21)14-8-6-5-7-9-14/h5-9,12,16,18,23H,1,10-11H2,2-4H3/t16-,18-/m0/s1 |
| Smiles | CC(=C)[C@H](CC1=C2C(=C(C=C1OC)OC)C(=O)C[C@H](O2)C3=CC=CC=C3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pongamia Pinnata (Plant) Rel Props:Source_db:npass_chem_all