Lespeflorin G9
PubChem CID: 25243163
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| Compound Synonyms | Lespeflorin G9, (6aR,11aR)-3,8-dimethoxy-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-(1)benzofuro(3,2-c)chromen-9-ol, (6aR,11aR)-3,8-dimethoxy-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol, CHEMBL561040 |
|---|---|
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 545.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6aR,11aR)-3,8-dimethoxy-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C22H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VTOUUGNAMKWJPH-UWJYYQICSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -4.713 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.724 |
| Compound Name | Lespeflorin G9 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 368.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 368.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.03044868888889 |
| Inchi | InChI=1S/C22H24O5/c1-12(2)5-7-15-20(23)19(25-4)10-16-17-11-26-18-9-13(24-3)6-8-14(18)21(17)27-22(15)16/h5-6,8-10,17,21,23H,7,11H2,1-4H3/t17-,21-/m0/s1 |
| Smiles | CC(=CCC1=C2C(=CC(=C1O)OC)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4)OC)C |
| Nring | 4.0 |
| 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