Uliginosin A
PubChem CID: 5315117
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| Compound Synonyms | Uliginosin A, Uliginosin A [MI], 19809-78-0, UNII-WPY2P733PC, WPY2P733PC, 2,5-Cyclohexadien-1-one, 3,5-dihydroxy-4,4-dimethyl-2-(2-methyl-1-oxopropyl)-6-((2,4,6-trihydroxy-3-(3-methyl-2-buten-1-yl)-5-(2-methyl-1-oxopropyl)phenyl)methyl)-, 3,5-Dihydroxy-4,4-dimethyl-2-(2-methyl-1-oxopropyl)-6-((2,4,6-trihydroxy-3-(3-methyl-2-butenyl)-5-(2-methyl-1-oxopropyl)phenyl)methyl)-2,5-cyclohexadien-1-one, 3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)-4-[[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)-5-(2-methylpropanoyl)phenyl]methyl]cyclohexa-2,4-dien-1-one, 3,5-dihydroxy-4,4-dimethyl-2-(2-methyl-1-oxopropyl)-6-[[2,4,6-trihydroxy-3-(3-methyl-2-butenyl)-5-(2-methyl-1-oxopropyl)phenyl]methyl]-2,5-cyclohexadien-1-one, SCHEMBL3483215, Q27292769, 3,5-Dihydroxy-4,4-dimethyl-2-(1-oxoisobutyl)-6-[[5-(1-oxoisobutyl)-3-(3-methyl-2-butenyl)-2,4,6-trih |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 993.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)-4-[[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)-5-(2-methylpropanoyl)phenyl]methyl]cyclohexa-2,4-dien-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C28H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RQHGFBDYTQNGHP-UHFFFAOYSA-N |
| Fcsp3 | 0.4642857142857143 |
| Logs | -2.042 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.762 |
| Compound Name | Uliginosin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 500.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.186678933333335 |
| Inchi | InChI=1S/C28H36O8/c1-12(2)9-10-15-22(31)16(24(33)18(23(15)32)20(29)13(3)4)11-17-25(34)19(21(30)14(5)6)27(36)28(7,8)26(17)35/h9,13-14,31-35H,10-11H2,1-8H3 |
| Smiles | CC(C)C(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)C(C)C)(C)C)O)O)CC=C(C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helminthostachys Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients