Sophoradione
PubChem CID: 16083185
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| Compound Synonyms | sophoradione, 1-(2,4-dihydroxy-6-methoxy-3-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl)-2-(2,4-dihydroxyphenyl)ethane-1,2-dione, 1-[2,4-dihydroxy-6-methoxy-3-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl]-2-(2,4-dihydroxyphenyl)ethane-1,2-dione, CHEMBL498463 |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 711.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[2,4-dihydroxy-6-methoxy-3-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl]-2-(2,4-dihydroxyphenyl)ethane-1,2-dione |
| Prediction Hob | 1.0 |
| Xlogp | 6.3 |
| Molecular Formula | C25H28O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NYHVTLRKAYFBIT-UHFFFAOYSA-N |
| Fcsp3 | 0.28 |
| Logs | -3.934 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.302 |
| Compound Name | Sophoradione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 440.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.2298504 |
| Inchi | InChI=1S/C25H28O7/c1-13(2)6-7-15(14(3)4)10-18-20(28)12-21(32-5)22(23(18)29)25(31)24(30)17-9-8-16(26)11-19(17)27/h6,8-9,11-12,15,26-29H,3,7,10H2,1-2,4-5H3 |
| Smiles | CC(=CCC(CC1=C(C(=C(C=C1O)OC)C(=O)C(=O)C2=C(C=C(C=C2)O)O)O)C(=C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all