Lespeflorin C5
PubChem CID: 25243324
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Lespeflorin C5, (2S)-1-(2,4-dihydroxy-3-methyl-5-(3-methylbut-2-enyl)phenyl)-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one, (2S)-1-[2,4-dihydroxy-3-methyl-5-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one, CHEMBL552302 |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 491.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-1-[2,4-dihydroxy-3-methyl-5-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C21H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MSONJMHJAJGDCI-SFHVURJKSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.76 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.35 |
| Compound Name | Lespeflorin C5 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.968930061538462 |
| Inchi | InChI=1S/C21H24O5/c1-12(2)4-7-15-11-17(20(25)13(3)19(15)24)21(26)18(23)10-14-5-8-16(22)9-6-14/h4-6,8-9,11,18,22-25H,7,10H2,1-3H3/t18-/m0/s1 |
| Smiles | CC1=C(C(=CC(=C1O)C(=O)[C@H](CC2=CC=C(C=C2)O)O)CC=C(C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lespedeza Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all