Phellodensin F
PubChem CID: 42607895
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| Compound Synonyms | Phellodensin F, Flavaprin, 5,7,4'-Trihydroxy-8-C-prenylflavanone 7-glucoside, CHEBI:187649, LMPK12140229, AKOS032948530, (2S)-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 777.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S)-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Is Pains | False |
| Molecular Formula | C26H30O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BMYUIXRQCPBGKG-SKSDNVLZSA-N |
| Fcsp3 | 0.4230769230769231 |
| Rotatable Bond Count | 6.0 |
| Compound Name | Phellodensin F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.184 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 502.184 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 502.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.431665866666668 |
| Inchi | InChI=1S/C26H30O10/c1-12(2)3-8-15-19(35-26-24(33)23(32)22(31)20(11-27)36-26)10-17(30)21-16(29)9-18(34-25(15)21)13-4-6-14(28)7-5-13/h3-7,10,18,20,22-24,26-28,30-33H,8-9,11H2,1-2H3/t18-,20?,22+,23-,24?,26+/m0/s1 |
| Smiles | CC(=CCC1=C(C=C(C2=C1O[C@@H](CC2=O)C3=CC=C(C=C3)O)O)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phellodendron Amurense (Plant) Rel Props:Source_db:cmaup_ingredients