Flavaspidic acid PB
PubChem CID: 25096978
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Flavaspidic acid PB, 3773-25-9, UNII-X77F83CA6T, X77F83CA6T, 2,5-Cyclohexadien-1-one, 3,5-dihydroxy-4,4-dimethyl-2-(1-oxopropyl)-6-((2,4,6-trihydroxy-3-methyl-5-(1-oxobutyl)phenyl)methyl)-, Butyrophenone, 3'-((2,4-dihydroxy-3,3-dimethyl-6-oxo-5-propionyl-1,4-cyclohexadien-1-yl)methyl)-2',4',6'-trihydroxy-5'-methyl-, 2-(3-butyryl-2,4,6-trihydroxy-5-methylbenzyl)-3,5-dihydroxy-4,4-dimethyl-6-propionylcyclohexa-2,5-dien-1-one, CHEBI:65898, Q27134390, 4-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 821.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C23H28O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XGOUJSICOGRIKX-UHFFFAOYSA-N |
| Fcsp3 | 0.4347826086956521 |
| Logs | -1.934 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.273 |
| Compound Name | Flavaspidic acid PB |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 432.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.3697336064516135 |
| Inchi | InChI=1S/C23H28O8/c1-6-8-14(25)15-18(27)10(3)17(26)11(19(15)28)9-12-20(29)16(13(24)7-2)22(31)23(4,5)21(12)30/h26-30H,6-9H2,1-5H3 |
| Smiles | CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CC)(C)C)O)O)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dryopteris Crassirhizoma (Plant) Rel Props:Source_db:cmaup_ingredients