Maackiaflavanone A
PubChem CID: 25231267
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| Compound Synonyms | Maackiaflavanone A, CHEBI:66643, (2S)-5,2'-dihydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2''',2'''-dimethylpyrano[5''',6''':5',4'], (2S)-5,7'-dihydroxy-7-methoxy-2',2'-dimethyl-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-2'H,4H-2,6'-bichromen-4-one, (2S)-5-hydroxy-2-(7-hydroxy-2,2-dimethylchromen-6-yl)-7-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one, (2S)-5,2'-Dihydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2''',2'''-dimethylpyrano(5''',6''':5',4'), Q27135260 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 753.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-5-hydroxy-2-(7-hydroxy-2,2-dimethylchromen-6-yl)-7-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.6 |
| Molecular Formula | C26H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SMMHWUYJGIKYEW-QHCPKHFHSA-N |
| Fcsp3 | 0.3461538461538461 |
| Logs | -3.615 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.089 |
| Compound Name | Maackiaflavanone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 436.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.0689248000000005 |
| Inchi | InChI=1S/C26H28O6/c1-14(2)6-7-16-22(30-5)12-19(28)24-20(29)13-23(31-25(16)24)17-10-15-8-9-26(3,4)32-21(15)11-18(17)27/h6,8-12,23,27-28H,7,13H2,1-5H3/t23-/m0/s1 |
| Smiles | CC(=CCC1=C(C=C(C2=C1O[C@@H](CC2=O)C3=C(C=C4C(=C3)C=CC(O4)(C)C)O)O)OC)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