Lespecyrtin A1
PubChem CID: 25208280
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| Compound Synonyms | Lespecyrtin A1, CHEMBL556682, (2R,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one, 1103683-88-0 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 504.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Is Pains | False |
| Molecular Formula | C20H20O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KZFZDYGSHDBMJU-RBUKOAKNSA-N |
| Fcsp3 | 0.25 |
| Rotatable Bond Count | 3.0 |
| Compound Name | Lespecyrtin A1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 340.131 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 340.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 340.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.356624999999999 |
| Inchi | InChI=1S/C20H20O5/c1-11(2)3-8-14-16(22)10-9-15-17(23)18(24)19(25-20(14)15)12-4-6-13(21)7-5-12/h3-7,9-10,18-19,21-22,24H,8H2,1-2H3/t18-,19+/m0/s1 |
| Smiles | CC(=CCC1=C(C=CC2=C1O[C@@H]([C@H](C2=O)O)C3=CC=C(C=C3)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lespedeza Cyrtobotrya (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Teucrium Betonicum (Plant) Rel Props:Source_db:cmaup_ingredients