[(2R)-5,7,10-trihydroxy-2-methyl-6-(3-methylbut-2-enyl)-4-oxo-1,3-dihydroanthracen-2-yl] acetate
PubChem CID: 163020139
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| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 653.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2R)-5,7,10-trihydroxy-2-methyl-6-(3-methylbut-2-enyl)-4-oxo-1,3-dihydroanthracen-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C22H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FLYMKXSUGFPBQY-JOCHJYFZSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -3.713 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.38 |
| Compound Name | [(2R)-5,7,10-trihydroxy-2-methyl-6-(3-methylbut-2-enyl)-4-oxo-1,3-dihydroanthracen-2-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 384.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 384.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.039839314285714 |
| Inchi | InChI=1S/C22H24O6/c1-11(2)5-6-15-16(24)8-13-7-14-9-22(4,28-12(3)23)10-17(25)18(14)21(27)19(13)20(15)26/h5,7-8,24,26-27H,6,9-10H2,1-4H3/t22-/m1/s1 |
| Smiles | CC(=CCC1=C(C2=C(C3=C(C[C@@](CC3=O)(C)OC(=O)C)C=C2C=C1O)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Psorospermum Febrifugum (Plant) Rel Props:Source_db:cmaup_ingredients