Lespeflorin C1
PubChem CID: 25243249
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| Compound Synonyms | Lespeflorin C1, (2S)-1-(2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl)-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one, (2S)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one, CHEMBL554068 |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 463.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C20H22O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CKTWDPLSBZYVGK-IBGZPJMESA-N |
| Fcsp3 | 0.25 |
| Logs | -3.414 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.883 |
| Compound Name | Lespeflorin C1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 342.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 342.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.6688242 |
| Inchi | InChI=1S/C20H22O5/c1-12(2)3-6-14-10-16(18(23)11-17(14)22)20(25)19(24)9-13-4-7-15(21)8-5-13/h3-5,7-8,10-11,19,21-24H,6,9H2,1-2H3/t19-/m0/s1 |
| Smiles | CC(=CCC1=CC(=C(C=C1O)O)C(=O)[C@H](CC2=CC=C(C=C2)O)O)C |
| 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