Lespeflorin J3
PubChem CID: 25243394
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| Compound Synonyms | lespeflorin J3, ((6aR,11aR)-3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-(1)benzofuro(3,2-c)chromen-8-yl)-(2-(2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl)-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl)methanone, [(6aR,11aR)-3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-yl]-[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methanone, CHEMBL557191 |
|---|---|
| Topological Polar Surface Area | 170.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1620.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(6aR,11aR)-3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-yl]-[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methanone |
| Prediction Hob | 0.0 |
| Xlogp | 12.5 |
| Molecular Formula | C50H52O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BEZJLLIBPJHWLI-HNKXTRRSSA-N |
| Fcsp3 | 0.3 |
| Logs | -1.844 |
| Rotatable Bond Count | 11.0 |
| Logd | 5.289 |
| Compound Name | Lespeflorin J3 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 812.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 812.356 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 812.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -12.3812272 |
| Inchi | InChI=1S/C50H52O10/c1-24(2)9-13-28-17-33(40(53)21-38(28)51)50-43(35-20-41(54)45(56)31(48(35)60-50)16-12-27(7)8)46(57)36-19-32-37-23-58-42-22-39(52)29(14-10-25(3)4)18-34(42)49(37)59-47(32)30(44(36)55)15-11-26(5)6/h9-12,17-22,37,49,51-56H,13-16,23H2,1-8H3/t37-,49-/m0/s1 |
| Smiles | CC(=CCC1=CC2=C(C=C1O)OC[C@@H]3[C@H]2OC4=C(C(=C(C=C34)C(=O)C5=C(OC6=C(C(=C(C=C56)O)O)CC=C(C)C)C7=C(C=C(C(=C7)CC=C(C)C)O)O)O)CC=C(C)C)C |
| Nring | 7.0 |
| 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