Scuteflorin B
PubChem CID: 44179015
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| Compound Synonyms | SCUTEFLORIN B, (+)-Scuteflorin B, UNII-YQI45XVO50, YQI45XVO50, 1151786-07-0, 2-Butenoic acid, 2-methyl-, (7R)-7,8-dihydro-8,8-dimethyl-2,6-dioxo-2H,6H-benzo(1,2-b:5,4-b')dipyran-7-yl ester, (2Z)-, ((3R)-2,2-dimethyl-4,8-dioxo-3H-pyrano(3,2-g)chromen-3-yl) (Z)-2-methylbut-2-enoate, [(3R)-2,2-dimethyl-4,8-dioxo-3H-pyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate, CHEMBL541674, Q27294665 |
|---|---|
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 659.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(3R)-2,2-dimethyl-4,8-dioxo-3H-pyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Is Pains | False |
| Molecular Formula | C19H18O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DSGFOFJMGIHJRZ-VTGFLYEISA-N |
| Fcsp3 | 0.3157894736842105 |
| Rotatable Bond Count | 3.0 |
| Compound Name | Scuteflorin B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 342.11 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 342.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 342.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.0118514000000003 |
| Inchi | InChI=1S/C19H18O6/c1-5-10(2)18(22)24-17-16(21)12-8-11-6-7-15(20)23-13(11)9-14(12)25-19(17,3)4/h5-9,17H,1-4H3/b10-5-/t17-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1C(=O)C2=C(C=C3C(=C2)C=CC(=O)O3)OC1(C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scutellaria Lateriflora (Plant) Rel Props:Source_db:cmaup_ingredients