Sophonorol E
PubChem CID: 44233935
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| Compound Synonyms | sophonorol E, (3S)-3-(2,4-dimethoxy-3-(3-methylbut-2-enyl)phenyl)-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2H-chromen-4-one, (3S)-3-[2,4-dimethoxy-3-(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2H-chromen-4-one, CHEMBL557704 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 769.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-3-[2,4-dimethoxy-3-(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2H-chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C27H32O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OSGRVFMXDBIYIM-HHHXNRCGSA-N |
| Fcsp3 | 0.3703703703703703 |
| Logs | -3.372 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.84 |
| Compound Name | Sophonorol E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 468.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.286361670588238 |
| Inchi | InChI=1S/C27H32O7/c1-15(2)7-9-17-20(28)13-21(29)23-25(17)34-14-27(31,26(23)30)19-11-12-22(32-5)18(24(19)33-6)10-8-16(3)4/h7-8,11-13,28-29,31H,9-10,14H2,1-6H3/t27-/m1/s1 |
| Smiles | CC(=CCC1=C(C=CC(=C1OC)[C@@]2(COC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)O)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Mollis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all