Mallotophilippen A
PubChem CID: 10185281
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| Compound Synonyms | Mallotophilippen A, CHEBI:66655, 1-{5,7-dihydroxy-2,2-dimethyl-6-[2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)benzyl]-2H-chromen-8-yl}-2-methylbutan-1-one, 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, 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, 1-(5,7-dihydroxy-2,2-dimethyl-6-(2,4,6-trihydroxy-3-isobutyryl-5-methyl-benzyl)-2H-chromen-8-yl)-2-methyl-butan-1-one, 1-(5,7-dihydroxy-2,2-dimethyl-6-(2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)benzyl)-2H-chromen-8-yl)-2-methylbutan-1-one, 1-[5,7-dihydroxy-2,2-dimethyl-6-(2,4,6-trihydroxy-3-isobutyryl-5-methyl-benzyl)-2H-chromen-8-yl]-2-methyl-butan-1-one, Q27135273, 500109-64-8 |
|---|---|
| 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;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 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 |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Is Pains | False |
| Molecular Formula | C28H34O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CKDCFMPRWZIMFC-UHFFFAOYSA-N |
| Fcsp3 | 0.4285714285714285 |
| Rotatable Bond Count | 7.0 |
| Compound Name | Mallotophilippen A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.225 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| 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 |
| Smiles | CCC(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 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mallotus Philippensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all