Uliginosin B
PubChem CID: 5315118
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| Compound Synonyms | Uliginosin B, Uliginosin B [MI], 19809-79-1, 10-00-4, UNII-OW8R9C8L96, OW8R9C8L96, 4-[[5,7-dihydroxy-2,2-dimethyl-8-(2-methylpropanoyl)chromen-6-yl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one, 2,5-Cyclohexadien-1-one, 2-((5,7-dihydroxy-2,2-dimethyl-8-(2-methyl-1-oxopropyl)-2H-1-benzopyran-6-yl)methyl)-3,5-dihydroxy-4,4-dimethyl-6-(2-methyl-1-oxopropyl)-, 2-((5,7-Dihydroxy-2,2-dimethyl-8-(2-methyl-1-oxopropyl)-2H-1-benzopyran-6-yl)methyl)-3,5-dihydroxy-4,4-dimethyl-6-(2-methyl-1-oxopropyl)-2,5-cyclohexadien-1-one, 2-[[5,7-Dihydroxy-8-(1-oxoisobutyl)-2,2-dimethyl-2H-1-benzopyran-6-yl]methyl]-3,5-dihydroxy-6-(1-oxo, CHEMBL464142, SCHEMBL3483228, SCHEMBL20301647, DTXSID90415684, Q27285877, 4-[[5,7-dihydroxy-2,2-dimethyl-8-(2-methylpropanoyl)chromen-6-yl]methy l]-3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[[5,7-dihydroxy-2,2-dimethyl-8-(2-methylpropanoyl)chromen-6-yl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Is Pains | False |
| Molecular Formula | C28H34O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JJUVIYDZIBWTQA-UHFFFAOYSA-N |
| Fcsp3 | 0.4642857142857143 |
| Rotatable Bond Count | 6.0 |
| Compound Name | Uliginosin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.225 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 498.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 498.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.896679733333334 |
| Inchi | InChI=1S/C28H34O8/c1-12(2)19(29)17-22(32)15(21(31)14-9-10-27(5,6)36-24(14)17)11-16-23(33)18(20(30)13(3)4)26(35)28(7,8)25(16)34/h9-10,12-13,31-34H,11H2,1-8H3 |
| Smiles | CC(C)C(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)C(C)C)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Carinatum (Plant) Rel Props:Source_db:cmaup_ingredients