Malonganenone A
PubChem CID: 11647836
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Malonganenone A, 882403-69-2, 3-methyl-7-[(2E,6E,11Z)-3,7,11,15-tetramethyl-13-oxohexadeca-2,6,11-trienyl]purin-6-one, 3-Methyl-7-[(2E,6E,11Z)-3,7,11,15-tetramethyl-13-oxo-2,6,11-hexadecatrien-1-yl]-3,7-dihydro-6H-purin-6-one, 3-methyl-7-((2E,6E,11Z)-3,7,11,15-tetramethyl-13-oxohexadeca-2,6,11-trienyl)purin-6-one, GLXC-04927, AKOS040746089, DA-55205, HY-126601, CS-0105844 |
|---|---|
| Topological Polar Surface Area | 67.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 779.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methyl-7-[(2E,6E,11Z)-3,7,11,15-tetramethyl-13-oxohexadeca-2,6,11-trienyl]purin-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C26H38N4O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YFUQCEYIDJYEII-HLMZKVHVSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -3.821 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.923 |
| Compound Name | Malonganenone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.299 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 438.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -6.347744200000001 |
| Inchi | InChI=1S/C26H38N4O2/c1-19(2)15-23(31)16-22(5)12-8-10-20(3)9-7-11-21(4)13-14-30-18-27-25-24(30)26(32)28-17-29(25)6/h9,13,16-19H,7-8,10-12,14-15H2,1-6H3/b20-9+,21-13+,22-16- |
| Smiles | CC(C)CC(=O)/C=C(/C)\CCC/C(=C/CC/C(=C/CN1C=NC2=C1C(=O)N=CN2C)/C)/C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients