Flavaspidic acid AB
PubChem CID: 25096977
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| Compound Synonyms | Flavaspidic acid AB, 3761-64-6, UNII-91GX3RYD91, 91GX3RYD91, 2,5-Cyclohexadien-1-one, 2-acetyl-3,5-dihydroxy-4,4-dimethyl-6-((2,4,6-trihydroxy-3-methyl-5-(1-oxobutyl)phenyl)methyl)-, Butyrophenone, 3'-((5-acetyl-2,4-dihydroxy-3,3-dimethyl-6-oxo-1,4-cyclohexadien-1-yl)methyl)-2',4',6'-trihydroxy-5'-methyl-, 2-Acetyl-3,5-dihydroxy-4,4-dimethyl-6-[[2,4,6-trihydroxy-3-methyl-5-(1-oxobutyl)phenyl]methyl]-2,5-cyclohexadien-1-one, Acetylflavaspidic acid, SCHEMBL16352047, CHEBI:65897, AKOS032946008, Q27134389, 2-ACETYL-4-[(3-BUTANOYL-2,4,6-TRIHYDROXY-5-METHYLPHENYL)METHYL]-3,5-DIHYDROXY-6,6-DIMETHYLCYCLOHEXA-2,4-DIEN-1-ONE, 2-ACETYL-6-[(3-BUTANOYL-2,4,6-TRIHYDROXY-5-METHYLPHENYL)METHYL]-3,5-DIHYDROXY-4,4-DIMETHYLCYCLOHEXA-2,5-DIEN-1-ONE, NCGC00347607-02!2-acetyl-4-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 806.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-acetyl-4-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C22H26O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PPRFIMGXDRYLGD-UHFFFAOYSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -5.787 |
| Rotatable Bond Count | 6.0 |
| Logd | 5.92 |
| Compound Name | Flavaspidic acid AB |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 418.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0574404 |
| Inchi | InChI=1S/C22H26O8/c1-6-7-13(24)15-17(26)9(2)16(25)11(18(15)27)8-12-19(28)14(10(3)23)21(30)22(4,5)20(12)29/h25-29H,6-8H2,1-5H3 |
| Smiles | CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)C)(C)C)O)O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dryopteris Crassirhizoma (Plant) Rel Props:Source_db:cmaup_ingredients