Lespeflorin I2
PubChem CID: 25243392
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| Compound Synonyms | Lespeflorin I2, 3,8,9-trihydroxy-2,10-bis(3-methylbut-2-enyl)-(1)benzofuro(3,2-c)chromen-6-one, 3,8,9-trihydroxy-2,10-bis(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one, CHEMBL564881 |
|---|---|
| Topological Polar Surface Area | 100.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 736.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,8,9-trihydroxy-2,10-bis(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C25H24O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RBMYHWVIWHGISG-UHFFFAOYSA-N |
| Fcsp3 | 0.24 |
| Logs | -3.26 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.762 |
| Compound Name | Lespeflorin I2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 420.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 420.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.828564651612904 |
| Inchi | InChI=1S/C25H24O6/c1-12(2)5-7-14-9-16-20(11-18(14)26)30-25(29)21-17-10-19(27)22(28)15(8-6-13(3)4)23(17)31-24(16)21/h5-6,9-11,26-28H,7-8H2,1-4H3 |
| Smiles | CC(=CCC1=CC2=C(C=C1O)OC(=O)C3=C2OC4=C(C(=C(C=C34)O)O)CC=C(C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lespedeza Cyrtobotrya (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lespedeza Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Teucrium Betonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all