Mallotophilippen B
PubChem CID: 10205431
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| Compound Synonyms | Mallotophilippen B, CHEBI:66656, 1-[6-(3-acetyl-2,4,6-trihydroxy-5-methylbenzyl)-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl]-2-methylbutan-1-one, 1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-2-methylbutan-1-one, 1-(6-((3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl)-5,7-dihydroxy-2,2-dimethylchromen-8-yl)-2-methylbutan-1-one, 1-(6-(3-acetyl-2,4,6-trihydroxy-5-methylbenzyl)-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl)-2-methylbutan-1-one, Q27135275, 1-(6-(3-Acetyl-2,4,6-trihydroxy-5-methyl-benzyl)-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl)-2-methyl-butan-1-one, 1-[6-(3-acetyl-2,4,6-trihydroxy-5-methyl-benzyl)-5,7-dihydroxy-2,2-dimeth-yl-2h-chromen-8-yl]-2-methyl-butan-1-one, 500109-65-9 |
|---|---|
| Topological Polar Surface Area | 145.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 794.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-2-methylbutan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C26H30O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QDQSOVCXTNDOAI-UHFFFAOYSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -3.536 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.276 |
| Compound Name | Mallotophilippen B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 470.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.910988070588235 |
| Inchi | InChI=1S/C26H30O8/c1-7-11(2)19(28)18-24(33)16(22(31)14-8-9-26(5,6)34-25(14)18)10-15-20(29)12(3)21(30)17(13(4)27)23(15)32/h8-9,11,29-33H,7,10H2,1-6H3 |
| Smiles | CCC(C)C(=O)C1=C2C(=C(C(=C1O)CC3=C(C(=C(C(=C3O)C)O)C(=O)C)O)O)C=CC(O2)(C)C |
| Nring | 3.0 |
| 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