Lespeflorin B1
PubChem CID: 25243246
Connections displayed (default: 10).
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| Compound Synonyms | Lespeflorin B1, (2R,3R)-3,7-dihydroxy-2-(4-hydroxy-3-(3-methylbut-2-enyl)phenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one, (2R,3R)-3,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one, CHEMBL561905 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 660.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-3,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Molecular Formula | C25H28O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YELBDRXMPXVGQT-LOSJGSFVSA-N |
| Fcsp3 | 0.32 |
| Logs | -3.057 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.887 |
| Compound Name | Lespeflorin B1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 408.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 408.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.539062800000001 |
| Inchi | InChI=1S/C25H28O5/c1-14(2)5-7-16-11-18(9-10-20(16)26)25-24(29)23(28)19-12-17(8-6-15(3)4)21(27)13-22(19)30-25/h5-6,9-13,24-27,29H,7-8H2,1-4H3/t24-,25+/m0/s1 |
| Smiles | CC(=CCC1=CC2=C(C=C1O)O[C@@H]([C@H](C2=O)O)C3=CC(=C(C=C3)O)CC=C(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
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FOUND_INto/from Alchornea Floribunda (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Berberis Floribunda (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Berchemia Floribunda (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Bulbinella Floribunda (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Calycopteris Floribunda (Plant) Rel Props:Reference: - 6. Outgoing r'ship
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FOUND_INto/from Eria Floribunda (Plant) Rel Props:Reference: - 9. Outgoing r'ship
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FOUND_INto/from Getonia Floribunda (Plant) Rel Props:Reference: - 11. Outgoing r'ship
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FOUND_INto/from Lespedeza Bicolor (Plant) Rel Props:Reference: - 15. Outgoing r'ship
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FOUND_INto/from Lespedeza Davidii (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Lespedeza Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
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