Lespeflorin A1
PubChem CID: 25243164
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| Compound Synonyms | Lespeflorin A1, CHEMBL563314, (2S)-7-hydroxy-2-(4-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 635.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-7-hydroxy-2-(4-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.4 |
| Molecular Formula | C26H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XGZTURSZEPLOKA-DEOSSOPVSA-N |
| Fcsp3 | 0.3461538461538461 |
| Logs | -4.793 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.298 |
| Compound Name | Lespeflorin A1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 406.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.273536400000001 |
| Inchi | InChI=1S/C26H30O4/c1-16(2)6-8-19-14-22-23(27)15-24(18-9-11-20(29-5)12-10-18)30-26(22)21(25(19)28)13-7-17(3)4/h6-7,9-12,14,24,28H,8,13,15H2,1-5H3/t24-/m0/s1 |
| Smiles | CC(=CCC1=CC2=C(C(=C1O)CC=C(C)C)O[C@@H](CC2=O)C3=CC=C(C=C3)OC)C |
| Nring | 3.0 |
| 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