Lespeflorin C4
PubChem CID: 25243323
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| Compound Synonyms | Lespeflorin C4, (2S)-2-hydroxy-1-(4-hydroxy-2-methoxy-5-(3-methylbut-2-enyl)phenyl)-3-(4-methoxyphenyl)propan-1-one, (2S)-2-hydroxy-1-[4-hydroxy-2-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-methoxyphenyl)propan-1-one, CHEMBL556260 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| 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)-2-hydroxy-1-[4-hydroxy-2-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-methoxyphenyl)propan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C22H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GHGQPDUKAGNTSF-FQEVSTJZSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -3.908 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.233 |
| Compound Name | Lespeflorin C4 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.747447888888889 |
| Inchi | InChI=1S/C22H26O5/c1-14(2)5-8-16-12-18(21(27-4)13-19(16)23)22(25)20(24)11-15-6-9-17(26-3)10-7-15/h5-7,9-10,12-13,20,23-24H,8,11H2,1-4H3/t20-/m0/s1 |
| Smiles | CC(=CCC1=CC(=C(C=C1O)OC)C(=O)[C@H](CC2=CC=C(C=C2)OC)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