Sanggenol N
PubChem CID: 42608051
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| Compound Synonyms | Sanggenol N, (2S)-5,7,2'-Trihydroxy-5'-prenyl-6'',6''-dimethylpyrano[2'',3'':4',3']flavanone, LMPK12140525, 426211-26-9 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 738.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-5,7-dihydroxy-2-[5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C25H26O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MKFGDBFFGQCOGU-FQEVSTJZSA-N |
| Fcsp3 | 0.32 |
| Logs | -2.914 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.157 |
| Compound Name | Sanggenol N |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 422.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.849009012903227 |
| Inchi | InChI=1S/C25H26O6/c1-13(2)5-6-14-9-17(23(29)16-7-8-25(3,4)31-24(14)16)20-12-19(28)22-18(27)10-15(26)11-21(22)30-20/h5,7-11,20,26-27,29H,6,12H2,1-4H3/t20-/m0/s1 |
| Smiles | CC(=CCC1=CC(=C(C2=C1OC(C=C2)(C)C)O)[C@@H]3CC(=O)C4=C(C=C(C=C4O3)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients