(2R)-1-[5,7-dihydroxy-2,2-dimethyl-6-[[2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]chromen-8-yl]-2-methylbutan-1-one
PubChem CID: 162971672
Connections displayed (default: 10).
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| Topological Polar Surface Area | 145.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 837.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R)-1-[5,7-dihydroxy-2,2-dimethyl-6-[[2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]chromen-8-yl]-2-methylbutan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C28H34O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CKDCFMPRWZIMFC-CYBMUJFWSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -3.751 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.795 |
| Compound Name | (2R)-1-[5,7-dihydroxy-2,2-dimethyl-6-[[2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]chromen-8-yl]-2-methylbutan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 498.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.665913066666668 |
| Inchi | InChI=1S/C28H34O8/c1-8-13(4)21(30)19-26(35)17(24(33)15-9-10-28(6,7)36-27(15)19)11-16-22(31)14(5)23(32)18(25(16)34)20(29)12(2)3/h9-10,12-13,31-35H,8,11H2,1-7H3/t13-/m1/s1 |
| Smiles | CC[C@@H](C)C(=O)C1=C2C(=C(C(=C1O)CC3=C(C(=C(C(=C3O)C)O)C(=O)C(C)C)O)O)C=CC(O2)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Baileya Multiradiata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Erigeron Linifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eupatorium Hyssopifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Miconia Myriantha (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Onoseris Lopezii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Picea Breweriana (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Populus Grandidentata (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Pyrrosia Sheareri (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Sinoadina Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients