Lespeflorin C6
PubChem CID: 25243325
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| Compound Synonyms | Lespeflorin C6, (2S)-1-(2,4-dihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl)-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one, (2S)-1-[2,4-dihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one, CHEMBL560044 |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 609.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-1-[2,4-dihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.3 |
| Molecular Formula | C25H30O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VMDPAFNBQPVUSZ-QFIPXVFZSA-N |
| Fcsp3 | 0.32 |
| Logs | -3.58 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.572 |
| Compound Name | Lespeflorin C6 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 410.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.109562000000001 |
| Inchi | InChI=1S/C25H30O5/c1-15(2)5-9-18-14-21(24(29)20(23(18)28)12-6-16(3)4)25(30)22(27)13-17-7-10-19(26)11-8-17/h5-8,10-11,14,22,26-29H,9,12-13H2,1-4H3/t22-/m0/s1 |
| Smiles | CC(=CCC1=CC(=C(C(=C1O)CC=C(C)C)O)C(=O)[C@H](CC2=CC=C(C=C2)O)O)C |
| Nring | 9.0 |
| 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