Maackiaflavanone B
PubChem CID: 25224569
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| Compound Synonyms | Maackiaflavanone B, CHEBI:66644, (2S)-5,7-dihydroxy-2',2'-dimethyl-8,8'-bis(3-methylbut-2-en-1-yl)-2,3-dihydro-2'H,4H-2,6'-bichromen-4-one, (2S)-5,7-dihydroxy-3',8-di(3-methylbut-2-enyl)-2'',2''-dimethylpyrano[5'',6'':5',4']flavanone, (2S)-2-[2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one, (2S)-2-(2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one, (2S)-5,7-Dihydroxy-3',8-di(3-methylbut-2-enyl)-2'',2''-dimethylpyrano(5'',6'':5',4')flavanone, Q27135261 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 862.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-[2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.5 |
| Molecular Formula | C30H34O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WWMWKWWJSMMNPL-SANMLTNESA-N |
| Fcsp3 | 0.3666666666666666 |
| Logs | -3.996 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.393 |
| Compound Name | Maackiaflavanone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 474.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.443815685714287 |
| Inchi | InChI=1S/C30H34O5/c1-17(2)7-9-19-13-21(14-20-11-12-30(5,6)35-28(19)20)26-16-25(33)27-24(32)15-23(31)22(29(27)34-26)10-8-18(3)4/h7-8,11-15,26,31-32H,9-10,16H2,1-6H3/t26-/m0/s1 |
| Smiles | CC(=CCC1=CC(=CC2=C1OC(C=C2)(C)C)[C@@H]3CC(=O)C4=C(C=C(C(=C4O3)CC=C(C)C)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Maackia Amurensis (Plant) Rel Props:Source_db:cmaup_ingredients